Adenine hydrochloride hemihydrate

C₅H₈ClN₅OCAS 6055-72-7189.60 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₈ClN₅O
Molar mass: 189.60 g/mol
Exact mass: 189.0417 Da
logP: -0.47Crippen estimate
Polar surface area: 112.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers

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

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

6055-72-7

SMILES

C1=NC2=NC=NC(=C2N1)N.O.Cl

InChIKey

MYRDTAUFFBYTHA-UHFFFAOYSA-N

InChI

InChI=1S/C5H5N5.ClH.H2O/c6-4-3-5(9-1-7-3)10-2-8-4;;/h1-2H,(H3,6,7,8,9,10);1H;1H2

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Work with Adenine hydrochloride hemihydrate

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

Similar compounds

Adenine hydrochloride2922-28-345 % similar 6-Benzylaminopurine hydrochloride162714-86-541 % similar 5H-Pyrrolo[3,2-D]pyrimidin-4-amine (9ci)2227-98-739 % similar Adenine73-24-537 % similar 6-Benzyloxypurine57500-07-935 % similar 3-Iodo-1H-pyrazolo(3,4-d)pyrimidin-4-amine151266-23-833 % similar 2-Amino-6-iodopurine19690-23-433 % similar 6-Benzamidopurine4005-49-633 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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