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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:40:56 UTC
Update Date2021-09-24 06:40:56 UTC
HMDB IDHMDB0304043
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one
Description2,5-diamino-6-(5-phospho-d-ribitylamino)pyrimidin-4(3h)-one is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 2,5-diamino-6-(5-phospho-d-ribitylamino)pyrimidin-4(3h)-one is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2,5-diamino-6-(5-phospho-d-ribitylamino)pyrimidin-4(3h)-one can be found in a number of food items such as abiyuch, saffron, natal plum, and pasta, which makes 2,5-diamino-6-(5-phospho-d-ribitylamino)pyrimidin-4(3h)-one a potential biomarker for the consumption of these food products. 2,5-diamino-6-(5-phospho-d-ribitylamino)pyrimidin-4(3h)-one may be a unique S.cerevisiae (yeast) metabolite.
Structure
Thumb
Synonyms
ValueSource
2,5-Diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphateChEBI
2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphateChEBI
2,5-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-oneChEBI
2,5-Diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphoric acidGenerator
2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphoric acidGenerator
Chemical FormulaC9H18N5O8P
Average Molecular Weight355.2417
Monoisotopic Molecular Weight355.089299089
IUPAC Name{[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxy}phosphonic acid
Traditional Name[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
NC1=NC(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)=C(N)C(=O)N1
InChI Identifier
InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1
InChI KeyACIVVGBVOVHFPQ-RPDRRWSUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharide phosphates
Alternative Parents
Substituents
  • Monosaccharide phosphate
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Secondary amine
  • Organoheterocyclic compound
  • Polyol
  • Azacycle
  • Primary amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030302
KNApSAcK IDNot Available
Chemspider ID23107011
KEGG Compound IDC18910
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID52402
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available