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Showing Compound 2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one (FDB030302)

Record Information
Version1.0
Creation date2015-05-07 18:59:53 UTC
Update date2019-11-26 03:21:41 UTC
Primary IDFDB030302
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
Predicted Properties
PropertyValueSource
Water Solubility4.13 g/LALOGPS
logP-2.6ALOGPS
logP-4.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)6.52ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area232.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity84.54 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18N5O8P
IUPAC name{[(2R,3S,4S)-5-[(2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]-2,3,4-trihydroxypentyl]oxy}phosphonic acid
InChI IdentifierInChI=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
Isomeric SMILESNC1=NC(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)=C(N)C(=O)N1
Average Molecular Weight355.2417
Monoisotopic Molecular Weight355.089299089
Classification
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
OntologyNo ontology term
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 SolubilityNot Available
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-MS2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000e-7932000000-22e779636192f0ac701aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0349000000-eb00035bf268cdd04e142016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2932000000-94b4786f2eb398e811ae2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-6910000000-cb3ff46d84f860ec7ac42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0imi-7956000000-d2aafef6cb6316df670d2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-9924c8a5cf6144a3bbc62016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0370eff2293c968690242016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fba-9003000000-d2a5f5778e082353a3e72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-478371c6cc802278d2f72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9100000000-ea92c5df525dcfe669e72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0029000000-ee4c9d4a5fc1cf78b04b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0390000000-f4bf9ba1d809b938dfa02021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0036-7900000000-cee4cdfe318e76b20d122021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
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
FoodReference
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