Showing Compound 2,6-diamino-4-hydroxy-5-formamidopyrimidine (FDB030305)

Record Information

Version

1.0

Creation date

2015-05-07 19:00:12 UTC

Update date

2019-11-26 03:21:41 UTC

Primary ID

FDB030305

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,6-diamino-4-hydroxy-5-formamidopyrimidine

Description

N-(6-amino-4-hydroxy-2-imino-1,2-dihydropyrimidin-5-yl)carboximidic acid belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Based on a literature review very few articles have been published on N-(6-amino-4-hydroxy-2-imino-1,2-dihydropyrimidin-5-yl)carboximidic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	4.19 g/L	ALOGPS
logP	-0.57	ALOGPS
logP	-4.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.66 m³·mol⁻¹	ChemAxon
Polarizability	14.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H6N5O2

IUPAC name

2,6-diamino-5-formamido-4-oxo-4,5-dihydro-1λ⁵-pyrimidin-1-ylium-5-id-1-yl

InChI Identifier

InChI=1S/C5H6N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,6H2,(H,8,11)(H2,7,10,12)

InChI Key

BKXIMINDJGDBPF-UHFFFAOYSA-N

Isomeric SMILES

NC1=NC(=O)[C-](NC=O)C(N)=[N+]1

Average Molecular Weight

168.136

Monoisotopic Molecular Weight

168.052149453

Classification

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Aminopyrimidine
Pyrimidone
Pyrimidine
Imidolactam
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Amine
Carbonyl group
Organic zwitterion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-13317 )

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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gbc-1900000000-764040e48314ec7e9122	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-0900000000-d60a78d34d6dfc3994dc	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-9200000000-5b6f61ebac8dcb24b66a	2019-02-22	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

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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 2,6-diamino-4-hydroxy-5-formamidopyrimidine (FDB030305)

Structure for FDB030305 (2,6-diamino-4-hydroxy-5-formamidopyrimidine)