3-Deazaneplanocin A hydrochloride

C₁₂H₁₅ClN₄O₃CAS 120964-45-6298.73 g/mol

Open in Covalent MOL file

Alcohol Alkene Primary amine

Properties

Molecular formula: C₁₂H₁₅ClN₄O₃
Molar mass: 298.73 g/mol
Exact mass: 298.0833 Da
logP: -0.37Crippen estimate
Polar surface area: 117.4 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 2
Stereocentres: R, R, Sin SMILES atom order

Identifiers

CAS number

120964-45-6

SMILES

C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N.Cl

InChIKey

UNSKMHKAFPRFTI-FDKLLANESA-N

InChI

InChI=1S/C12H14N4O3.ClH/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19;/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14);1H/t8-,10-,11+;/m1./s1

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Names and synonyms

1 names

3-Cyclopentene-1,2-diol, 5-(4-amino-1H-imidazo[4,5-C]pyridin-1-yl)-3-(hydroxymethyl)-, (hydrochloride) (1:1), (1S,2R,5R)-

Work with 3-Deazaneplanocin A hydrochloride

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

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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