(Q82960521)

English

9-(3-{[2-{[2-Amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-3-deoxypentofuranosyl)-N,N-dimethyl-9H-purin-6-amine

group of stereoisomers with the chemical formula C₂₇H₃₈N₈O₆S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

602.2635019360002 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₈N₈O₆S

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based on heuristic

inferred from SMILES

canonical SMILES

COc1ccc(CC(N=C(O)C(N)CCSC)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COc1ccc(C[C@@H](NC(=O)C(N)CCSC)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C27H38N8O6S/c1-34(2)23-21-24(30-13-29-23)35(14-31-21)27-22(37)20(19(12-36)41-27)33-26(39)18(32-25(38)17(28)9-10-42-4)11-15-5-7-16(40-3)8-6-15/h5-8,13-14,17-20,22,27,36-37H,9-12,28H2,1-4H3,(H,32,38)(H,33,39)/t17?,18-,19-,20-,22-,27-/m1/s1

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InChIKey

UYAHFTFMNYDBLZ-QYUSSEQMSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID301403218

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(Q82960521)

9-(3-{[2-{[2-Amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-3-deoxypentofuranosyl)-N,N-dimethyl-9H-purin-6-amine

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Identifiers

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