Adenine phosphate

C₅H₈N₅O₄PCAS 52175-10-7233.12 g/mol

Open in Covalent MOL file

Phosphate Primary amine

Properties

Molecular formula: C₅H₈N₅O₄P
Molar mass: 233.12 g/mol
Exact mass: 233.0314 Da
logP: -1.04Crippen estimate
Polar surface area: 158.2 Å²
H-bond donors / acceptors: 5 / 5
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

52175-10-7

SMILES

Nc1nc[nH]c2ncnc1-2.O=P(O)(O)O

InChIKey

CCHNOBQMQBSRHQ-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N5.H3O4P/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

1H-Purin-6-amine, phosphate (1:?)
1H-Purin-6-amine, phosphate

Work with Adenine phosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Adenine73-24-5Free base Adenine hydrochloride2922-28-3Salt Adenine sulfate321-30-2Salt

Similar compounds

6-Bromo-9H-purine767-69-141 % similar 6-Chloropurine87-42-341 % similar Isoguanine3373-53-340 % similar 2-Chloroadenine1839-18-538 % similar 7-Deazaadenine1500-85-238 % similar 2-Fluoroadenine700-49-237 % similar 4,5-Diamino-6-hydroxypyrimidine1672-50-034 % similar 6-Benzylaminopurine1214-39-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook