chempirical

6-(Benzyloxy)-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-9H-purin-2-amine

C33H33N5O3CAS 204845-95-4547.66 g/mol

Open in Covalent MOL file
OONNNNONH2
AlkeneEtherPrimary amine

Properties

Molecular formula
C33H33N5O3
Molar mass
547.66 g/mol
Exact mass
547.2583 Da
logP
5.91Crippen estimate
Polar surface area
97.3 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
11
Stereocentres
S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
204845-95-4
SMILES
C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(N=C5OCC6=CC=CC=C6)N
InChIKey
NZZOWGOYNQDEDC-AWCRTANDSA-N
InChI
InChI=1S/C33H33N5O3/c1-23-27(21-39-18-24-11-5-2-6-12-24)29(40-19-25-13-7-3-8-14-25)17-28(23)38-22-35-30-31(38)36-33(34)37-32(30)41-20-26-15-9-4-10-16-26/h2-16,22,27-29H,1,17-21H2,(H2,34,36,37)/t27-,28-,29-/m0/s1

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Names and synonyms

1 names
  • 6-(Benzyloxy)-9-[(1S,3R,4S)-2-methylene-4-(phenylmethoxy)-3-[(phenylmethoxy)methyl]cyclopentyl]-9H-purine-2-amine

Work with 6-(Benzyloxy)-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-9H-purin-2-amine

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

2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one142217-81-068 % similar 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine142217-80-966 % similar (1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol142217-77-463 % similar (2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol142217-78-542 % similar (1R,3R,4R)-Entecavir1367369-76-334 % similar 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-434 % similar (1'S,3'S,4'S)-Entecavir isomer1367369-80-934 % similar 2-Amino-9-((1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one188399-46-434 % similar

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

Elsewhere

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