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Showing Compound Pterin (FDB005613)

Record Information
Version1.0
Creation date2010-04-08 22:06:46 UTC
Update date2019-11-26 03:00:39 UTC
Primary IDFDB005613
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePterin
DescriptionPterin is a chemical compound composed of a pyrazine ring and a pyrimidine ring; Pterin is a heterocyclic compound composed of a pyrazine ring and a pyrimidine ring (a pteridine ring system); the pyrimidine ring has a carbonyl oxygen and an amino group. Several tautomers of pterin exist and are shown below. As a group, pterins are compounds that are derivatives of 2-amino-4-oxopteridine, with additional functional groups attached to the pyrazine ring.; the pyrimidine ring has a carbonyl oxygen and an amino group. Several tautomers of pterin exist and are shown below. Pterin belongs to the pteridine family of heterocycles. -- Wikipedia. Pterin is found in soy bean.
CAS Number2236-60-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Amino-4-hydroxypteridineChEBI
2-Amino-4-oxopteridineKegg
2-Amino-1H-pteridin-4-oneHMDB
2-Amino-3H-pteridin-4-oneHMDB
2-Amino-4(1H)-pteridinoneHMDB
2-Amino-4(3H)-pteridinoneHMDB
2-Amino-4-pteridinolHMDB
2-Amino-4-pteridoneHMDB
2-Amino-quinonoid dihydropterinHMDB
2-Aminopteridin-4-oneHMDB
4-oxo-2-AminopteridineHMDB
4-OxopterinHMDB
PteridoxamineHMDB
PterineHMDB
2-Amino-4-hydroxyaminopteridineHMDB
AHAPTHMDB
2-amino-1H-pteridin-4-onebiospider
2-amino-3H-pteridin-4-onebiospider
2-Amino-4-oxodihydropteridinebiospider
2-amino-4-pteridinolbiospider
2-amino-Quinonoid dihydropterinbiospider
2-aminopteridin-4-olbiospider
2-aminopteridin-4(1H)-onebiospider
2-aminopteridin-4(3H)-onebiospider
4-Oxo-2-aminopteridinebiospider
4(1H)-Pteridinone, 2-amino-biospider
4(3H)-pteridinone, 2-amino-biospider
H2-pterinbiospider
Pterin (van)biospider
Quinonoid dihydropterin, 2-amino-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.49 g/LALOGPS
logP-0.86ALOGPS
logP-0.96ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability14.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H5N5O
IUPAC name2-amino-3,4-dihydropteridin-4-one
InChI IdentifierInChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
InChI KeyHNXQXTQTPAJEJL-UHFFFAOYSA-N
Isomeric SMILESNC1=NC2=NC=CN=C2C(=O)N1
Average Molecular Weight163.1368
Monoisotopic Molecular Weight163.049409807
Classification
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentPterins and derivatives
Alternative Parents
Substituents
  • Pterin
  • Aminopyrimidine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water Solubility0.175 mg/mL at 20 oCBEILSTEIN
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-3900000000-e0c5aa11edc5408b2afdSpectrum
Predicted GC-MSPterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPterin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-0900000000-815f9d4247cb9067f9fb2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-014l-5900000000-6bd37ba7d9f26d33ffd52012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014l-9100000000-b809a46cbde852be02de2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0900000000-71eab96d7f1dfed519632017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-36d14ee4f35692f07bee2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03di-0900000000-7d6238777a46df27af012021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-066u-9000000000-289c0930b78dd1447e102021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-066r-4900000000-8c47f8f3ca753ec1cf6f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9300000000-938f26c8bed8f1edc1852021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-3900000000-ca751d8c09c98e0c9d3d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0900000000-a67b522aa27e6f75f46e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-ad3fade684bdebfb41e32021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-f1eb4d0b367f209bc7662017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-a250d1c9d32e286b29f62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9300000000-190579d7d5ba6d0c14c52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4005b83e558e2b0c57722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-a4698cb941c94fd087992017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-8ed28777d0de229aa6a32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-99937f8026369fb0e1832021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-2900000000-41450f7664125a38cc972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-5a06c4c35a067e936a162021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-0dba7b98ddf974fcc10c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-ba39f053d7d33e17ee002021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-7334fbd934d9e46491f72021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)Spectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00715
Pubchem Compound ID73000
Pubchem Substance IDNot Available
ChEBI ID18265
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00802
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPTERIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPterin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).