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Showing Compound 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine (FDB023837)

Record Information
Version1.0
Creation date2011-09-21 00:35:33 UTC
Update date2015-07-21 06:57:53 UTC
Primary IDFDB023837
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine
Description2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine, also known as 1-(5'-phosphoribosyl)-N-formylglycinamidine or FGAM, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine is a very strong basic compound (based on its pKa). 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine exists in all living species, ranging from bacteria to humans.
CAS Number6157-85-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.66 g/LALOGPS
logP-2.1ALOGPS
logP-3.1ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.12ChemAxon
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area181.43 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.23 m³·mol⁻¹ChemAxon
Polarizability22.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12N3O8P
IUPAC name{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid
InChI IdentifierInChI=1S/C6H12N3O8P/c7-6(8-1-10)9-4-2(11)3(12)5(16-4)17-18(13,14)15/h1-5,11-12H,(H2,13,14,15)(H3,7,8,9,10)/t2-,3+,4-,5-/m1/s1
InChI KeyOKXISSDNJVDCJE-KKQCNMDGSA-N
Isomeric SMILESO[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)O[C@H]1NC(=N)NC=O
Average Molecular Weight285.1485
Monoisotopic Molecular Weight285.036200887
Classification
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Tetrahydrofuran
  • 1,2-diol
  • Guanidine
  • Secondary alcohol
  • Oxacycle
  • Carboximidamide
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9420000000-66c2fbdfe6543975b34eSpectrum
Predicted GC-MS2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9211100000-8c192eb0e668267ee507Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ks-9420000000-b3bc27be13e2ee2c7aca2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-9000000000-28deb081791dc8ddc2232015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-9200000000-a89165bc086324c40cbd2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-005i-9320000000-a01fae3be380b9cd96642015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002o-9000000000-a3f0b5f30c3340cc16d72015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0a0a81a42aac5cb4abcb2015-09-15View Spectrum
NMRNot Available
ChemSpider ID17216355
ChEMBL IDNot Available
KEGG Compound IDC04640
Pubchem Compound ID22833657
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06211
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID44236
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
AnatidaeExpected but not quantifiedNot AvailableHMDB
BeefaloExpected but not quantifiedNot AvailableHMDB
BisonExpected but not quantifiedNot AvailableHMDB
BuffaloExpected but not quantifiedNot AvailableHMDB
Cattle (Beef, Veal)Expected but not quantifiedNot AvailableHMDB
ChickenExpected but not quantifiedNot AvailableHMDB
Columbidae (Dove, Pigeon)Expected but not quantifiedNot AvailableHMDB
DeerExpected but not quantifiedNot AvailableHMDB
Domestic goatExpected but not quantifiedNot AvailableHMDB
Domestic pigExpected but not quantifiedNot AvailableHMDB
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference