6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine

C₅₃H₄₉N₅O₄CAS 142217-80-9820.01 g/mol

Open in Covalent MOL file

Alkene Ether Secondary amine

Properties

Molecular formula: C₅₃H₄₉N₅O₄
Molar mass: 820.01 g/mol
Exact mass: 819.3785 Da
logP: 10.74Crippen estimate
Polar surface area: 92.6 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 17
Stereocentres: S, Sin 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

142217-80-9

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]7CC([C@@H](C7=C)COCC8=CC=CC=C8)OCC9=CC=CC=C9

InChIKey

OXHGMTPGAFKZHK-SHRDPCBYSA-N

InChI

InChI=1S/C53H49N5O4/c1-38-46(36-60-33-39-18-8-3-9-19-39)48(61-34-40-20-10-4-11-21-40)32-47(38)58-37-54-49-50(58)55-52(56-51(49)62-35-41-22-12-5-13-23-41)57-53(42-24-14-6-15-25-42,43-26-16-7-17-27-43)44-28-30-45(59-2)31-29-44/h3-31,37,46-48H,1,32-36H2,2H3,(H,55,56,57)/t46-,47+,48?/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

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

Work with 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-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

(2R,3S,5S)-3-(Benzyloxy)-5-[2-[[(4-methoxyphenyl)diphenylmethyl]amino]-6-(phenylmethoxy)-9H-purin-9-yl]-2-(benzyloxymethyl)cyclopentanol142217-78-570 % similar 6-(Benzyloxy)-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-9H-purin-2-amine204845-95-466 % similar 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one142217-81-053 % similar (1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol142217-77-443 % similar 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine68892-41-132 % similar N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine64325-78-632 % similar 5'-DMT-Bz-rA81246-82-431 % similar

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

Elsewhere

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