(Q82783487)

English

N-Acetyl-3-{5-[(E)-{4-[(9-methyl-9H-purin-6-yl)sulfanyl]phenyl}diazenyl]-3-(2-{4-[(9-methyl-9H-purin-6-yl)sulfanyl]phenyl}hydrazinylidene)-4-oxocyclohexa-1,5-dien-1-yl}-L-alanine

group of stereoisomers with the chemical formula C₃₅H₂₉N₁₃O₄S₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

759.190688408 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₅H₂₉N₁₃O₄S₂

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based on heuristic

inferred from SMILES

canonical SMILES

CC(O)=NC(CC1=CC(=NNc2ccc(Sc3ncnc4c3ncn4C)cc2)C(=O)C(N=Nc2ccc(Sc3ncnc4c3ncn4C)cc2)=C1)C(=O)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC(=O)N[C@@H](CC1=CC(=NNc2ccc(Sc3ncnc4c3ncn4C)cc2)C(=O)C(/N=N/c2ccc(Sc3ncnc4c3ncn4C)cc2)=C1)C(=O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C35H29N13O4S2/c1-19(49)42-27(35(51)52)14-20-12-25(45-43-21-4-8-23(9-5-21)53-33-28-31(36-15-38-33)47(2)17-40-28)30(50)26(13-20)46-44-22-6-10-24(11-7-22)54-34-29-32(37-16-39-34)48(3)18-41-29/h4-13,15-18,27,43H,14H2,1-3H3,(H,42,49)(H,51,52)/b45-25?,46-44+/t27-/m0/s1

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InChIKey

YLHJCOVDGGPQBV-XUGNJPJOSA-N

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DSSTOX compound identifier

DTXCID70758142

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(Q82783487)

N-Acetyl-3-{5-[(E)-{4-[(9-methyl-9H-purin-6-yl)sulfanyl]phenyl}diazenyl]-3-(2-{4-[(9-methyl-9H-purin-6-yl)sulfanyl]phenyl}hydrazinylidene)-4-oxocyclohexa-1,5-dien-1-yl}-L-alanine

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