2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one

C26H27N5O3CAS 142217-81-0457.53 g/mol

Open in Covalent MOL file
OONNNHNONH2
AlkeneEtherPrimary amine

Properties

Molecular formula
C26H27N5O3
Molar mass
457.53 g/mol
Exact mass
457.2114 Da
logP
3.62Crippen estimate
Polar surface area
108.0 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
8
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.

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Identifiers

CAS number
142217-81-0
SMILES
C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(NC5=O)N
InChIKey
KROVOOOAPHSWCR-FKBYEOEOSA-N
InChI
InChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-22H,1,12-15H2,(H3,27,29,30,32)/t20-,21-,22-/m0/s1

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Names and synonyms

1 names
  • 2-Amino-1,9-dihydro-9-((1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylene cyclopentyl)-6H-purine-6-one

Work with 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one

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

6-(Benzyloxy)-9-((1S,3R,4S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-9H-purin-2-amine204845-95-468 % similar (1R,3R,4R)-Entecavir1367369-76-356 % similar 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-456 % similar (1'S,3'S,4'S)-Entecavir isomer1367369-80-956 % similar 2-Amino-9-((1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one188399-46-456 % similar 6-(Benzyloxy)-9-((1S,3R,3S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine142217-80-953 % similar (1S,2S,3S,5S)-5-(2-Amino-6-(benzyloxy)-9H-purin-9-yl)-3-(benzyloxy)-2-(benzyloxymethyl)cyclopentanol142217-77-441 % similar 3'-Deoxyguanosine3608-58-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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