(Q72441796)

English

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

group of stereoisomers with the chemical formula C₅₃H₄₉N₅O₄

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

819.3784550480001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₅₃H₄₉N₅O₄

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canonical SMILES

C=C1C(COCc2ccccc2)C(OCc2ccccc2)CC1n1cnc2c(OCc3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=C1[C@@H](COCc2ccccc2)C(OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc21

1 reference

based on heuristic

inferred from InChI

Identifiers

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

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InChIKey

OXHGMTPGAFKZHK-SHRDPCBYSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID50627640

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(Q72441796)

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

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