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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 date2018-01-25 19:47:51 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-(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-2.5ALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
DescriptionThis compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring,which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • Secondary aliphatic/aromatic amine
  • Pyrimidone
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Primary aromatic amine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Secondary alcohol
  • Polyol
  • Lactam
  • 1,2-diol
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000e-7932000000-22e779636192f0ac701aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0349000000-eb00035bf268cdd04e14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2932000000-94b4786f2eb398e811aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-6910000000-cb3ff46d84f860ec7ac4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0imi-7956000000-d2aafef6cb6316df670dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-9924c8a5cf6144a3bbc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0370eff2293c96869024View in MoNA
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
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