ContaminantDB: 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:20:45 UTC

Update Date

2016-11-09 01:17:47 UTC

Accession Number

CHEM023877

Identification

Common Name

4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphoric acid	Generator

Chemical Formula

C₆H₁₃N₃O₈P₂

Average Molecular Mass

317.130 g/mol

Monoisotopic Mass

317.018 g/mol

CAS Registry Number

Not Available

IUPAC Name

(4-amino-2-methylpyrimidin-5-yl)methanol; (phosphonooxy)phosphonic acid

Traditional Name

pyrophosphoric acid; toxopyrimidine

SMILES

OP(O)(=O)OP(O)(O)=O.CC1=NC=C(CO)C(N)=N1

InChI Identifier

InChI=1S/C6H9N3O.H4O7P2/c1-4-8-2-5(3-10)6(7)9-4;1-8(2,3)7-9(4,5)6/h2,10H,3H2,1H3,(H2,7,8,9);(H2,1,2,3)(H2,4,5,6)

InChI Key

PCFPIDTUHTVMCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic pyrophosphates

Direct Parent

Organic pyrophosphates

Alternative Parents

Substituents

Organic pyrophosphate
Aminopyrimidine
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Aromatic alcohol
Amine
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-0.36	ChemAxon
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	6.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	39.18 m³·mol⁻¹	ChemAxon
Polarizability	14.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-c74b6f422c188087fccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-c74b6f422c188087fccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-c74b6f422c188087fccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-099e3c9b6c305f17afa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-099e3c9b6c305f17afa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-099e3c9b6c305f17afa7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0301920

FooDB ID

FDB001623

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

11320061

ChEBI ID

Not Available

PubChem Compound ID

22290169

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate (CHEM023877)

Structure for CHEM023877: 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate