(Q82600157)

English

PUBCHEM_46907898

group of stereoisomers with the chemical formula C₄₃H₈₇N₁₀O₁₇P₃S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

1,140.518422214 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₃H₈₇N₁₀O₁₇P₃S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.N.N.N

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OP(=O)(O)O.N.N.N

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C43H78N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50;;;/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58);3*1H3/t32-,36?,37+,38+,42-;;;/m1.../s1

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InChIKey

DSSMNGMIRQGXTR-CNAHFMJYSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID30627946

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(Q82600157)

PUBCHEM_46907898

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Identifiers

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