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

Record Information

Version

1.0

Creation date

2015-05-07 18:59:53 UTC

Update date

2019-11-26 03:21:41 UTC

Primary ID

FDB030302

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

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

Description

2,5-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 Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2,5-Diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphate	ChEBI
2,5-Diamino-6-(1-D-ribitylamino)-4(3H)-pyrimidinone 5'-phosphoric acid	Generator
2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate	ChEBI
2,5-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphoric acid	Generator
2,5-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one	ChEBI

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.13 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	6.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	232.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.54 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18N5O8P

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 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 Key

ACIVVGBVOVHFPQ-RPDRRWSUSA-N

Isomeric SMILES

NC1=NC(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)=C(N)C(=O)N1

Average Molecular Weight

355.2417

Monoisotopic Molecular Weight

355.089299089

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminopyrimidine (CHEBI:52402 )
ribitol phosphate (CHEBI:52402 )
pyrimidone (CHEBI:52402 )
N-glycosyl compound (CHEBI:52402 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000e-7932000000-22e779636192f0ac701a	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0349000000-eb00035bf268cdd04e14	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2932000000-94b4786f2eb398e811ae	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-6910000000-cb3ff46d84f860ec7ac4	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0imi-7956000000-d2aafef6cb6316df670d	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-9924c8a5cf6144a3bbc6	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0370eff2293c96869024	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fba-9003000000-d2a5f5778e082353a3e7	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-478371c6cc802278d2f7	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-ea92c5df525dcfe669e7	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0029000000-ee4c9d4a5fc1cf78b04b	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0390000000-f4bf9ba1d809b938dfa0	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0036-7900000000-cee4cdfe318e76b20d12	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

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

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