(Q82590029)

English

9-(2,5-Anhydro-4-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-6-deoxy-alpha-L-mannofuranosyl)-N-benzoyl-9H-purin-6-amine

group of stereoisomers with the chemical formula C₄₉H₅₄N₇O₈P

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

899.377148318 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₉H₅₄N₇O₈P

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based on heuristic

inferred from SMILES

canonical SMILES

COc1ccc(C(OCC23OC(n4cnc5c(N=C(O)c6ccccc6)ncnc54)C(OC2C)C3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COc1ccc(C(OC[C@]23O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O[C@H]2C)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C49H54N7O8P/c1-32(2)56(33(3)4)65(61-28-14-27-50)64-43-42-47(55-31-53-41-44(51-30-52-45(41)55)54-46(57)35-15-10-8-11-16-35)63-48(43,34(5)62-42)29-60-49(36-17-12-9-13-18-36,37-19-23-39(58-6)24-20-37)38-21-25-40(59-7)26-22-38/h8-13,15-26,30-34,42-43,47H,14,28-29H2,1-7H3,(H,51,52,54,57)/t34-,42+,43-,47+,48-,65?/m0/s1

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InChIKey

XHEVZGBLRSIPCO-DZGFXGBPSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID60620223

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(Q82590029)

9-(2,5-Anhydro-4-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-O-{(2-cyanoethoxy)[di(propan-2-yl)amino]phosphanyl}-6-deoxy-alpha-L-mannofuranosyl)-N-benzoyl-9H-purin-6-amine

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