(Q82247826)

English

T 2525A

group of stereoisomers with the chemical formula C₁₆H₁₇N₉O₅S₂

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

479.0794066440002 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₆H₁₇N₉O₅S₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CON=C(C(O)=NC1C(=O)N2C(C(=O)O)C(Cn3nnc(C)n3)=CSC12)c1csc(=N)[nH]1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)C(Cn3nnc(C)n3)=CS[C@H]12)c1csc(=N)[nH]1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h4-5,10-11,14H,3H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,11?,14-/m1/s1

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InChIKey

RGVZHTDOHDQKKK-QIQDODJKSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID60384459

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(Q82247826)

T 2525A

Statements

Identifiers

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