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Showing Compound 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione (FDB011263)

Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2019-11-26 03:04:44 UTC
Primary IDFDB011263
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione
Description6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione has been detected, but not quantified in, green vegetables and spinaches (Spinacia oleracea). This could make 6-(hydroxymethyl)-2,4(1H,3H)-pteridinedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione.
CAS Number10129-99-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.39 g/LALOGPS
logP-1.9ALOGPS
logP-1.7ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)6.81ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.25 m³·mol⁻¹ChemAxon
Polarizability17.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H6N4O3
IUPAC name6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione
InChI IdentifierInChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)
InChI KeySQXCACKAQINDFU-UHFFFAOYSA-N
Isomeric SMILESOCC1=CNC2=NC(=O)NC(=O)C2=N1
Average Molecular Weight194.1475
Monoisotopic Molecular Weight194.043990078
Classification
Description Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassNot Available
Direct ParentPteridines and derivatives
Alternative Parents
Substituents
  • Pteridine
  • Pyrimidone
  • Pyrazine
  • Pyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Alcohol
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1900000000-86aa078172f6f91cc2cdSpectrum
Predicted GC-MS6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9550000000-348758bb50c97fab3605Spectrum
Predicted GC-MS6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-96707920045ac897df932016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-e725c71a2f0aabef2a982016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4900000000-0b84ba6aa00232a483cd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-dfdee4166dafed3e6ab62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-4ff2e42392d08af236b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-815ca3e11aef4f919cf02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-d707c606a86fe0e780cc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-e204b96e41e80f7266be2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6900000000-5a08a8335cc1b1919d562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-cc098c11df47c731425b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-2ee8bcf6e1840cffa0472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-0900a89b09ebed1b2e2e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4884804
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6325373
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33245
CRC / DFC (Dictionary of Food Compounds) IDGLJ57-Z:GLJ57-Z
EAFUS IDNot Available
Dr. Duke ID6-(HYDROXYMETHYL)-LUMAZINE
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 IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
SpinachExpected but not quantifiedNot AvailableDUKE
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
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).