chempirical

(1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol

C32H33N5O4CAS 142217-77-4551.65 g/mol

Open in Covalent MOL file
OOOHNNNNONH2
AlcoholEtherPrimary amine

Properties

Molecular formula
C32H33N5O4
Molar mass
551.65 g/mol
Exact mass
551.2533 Da
logP
4.71Crippen estimate
Polar surface area
117.5 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
11
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
142217-77-4
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)O)N4C=NC5=C4N=C(N=C5OCC6=CC=CC=C6)N
InChIKey
SYPCZZWUNIHLBU-COROXYKFSA-N
InChI
InChI=1S/C32H33N5O4/c33-32-35-30-28(31(36-32)41-19-24-14-8-3-9-15-24)34-21-37(30)26-16-27(40-18-23-12-6-2-7-13-23)25(29(26)38)20-39-17-22-10-4-1-5-11-22/h1-15,21,25-27,29,38H,16-20H2,(H2,33,35,36)/t25-,26+,27+,29+/m1/s1

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Work with (1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol

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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