(2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol

C₅₂H₄₉N₅O₅CAS 142217-78-5823.99 g/mol

Open in Covalent MOL file

Alcohol Ether Secondary amine

Properties

Molecular formula: C₅₂H₄₉N₅O₅
Molar mass: 823.99 g/mol
Exact mass: 823.3734 Da
logP: 9.54Crippen estimate
Polar surface area: 112.8 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 17
Stereocentres: S, S, S, Sin SMILES atom order

Identifiers

CAS number

142217-78-5

SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=N4)OCC6=CC=CC=C6)N=CN5[C@H]7C[C@@H]([C@H]([C@@H]7O)COCC8=CC=CC=C8)OCC9=CC=CC=C9

InChIKey

ZLWZEFPIJWNPCO-ABKHIKNWSA-N

InChI

InChI=1S/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45+,46+,48+/m1/s1

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Names and synonyms

1 names

(1S,2S,3S,5S)-3-(Benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9H-purin-9-yl)-2-((benzyloxy)methyl)cyclopentanol

Work with (2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-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

5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine68892-41-134 % similar N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine64325-78-634 % similar (1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane110567-22-132 % similar

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

Elsewhere

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