(Q82896331)

English

9-{5-O-[{[2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine

group of stereoisomers with the chemical formula C₂₇H₄₂N₇O₁₃P

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

703.2578210340001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₂N₇O₁₃P

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCC1CC(=O)C2(O)OC3C(NC)C(O)C(NC)C(OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)C4O)C3OC2O1

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCC1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@@H](O)[C@@H]4O)[C@H]3O[C@@H]2O1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C27H42N7O13P/c1-4-5-6-11-7-13(35)27(39)26(43-11)45-22-20(46-27)14(29-2)18(37)15(30-3)21(22)47-48(40,41)42-8-12-17(36)19(38)25(44-12)34-10-33-16-23(28)31-9-32-24(16)34/h9-12,14-15,17-22,25-26,29-30,36-39H,4-8H2,1-3H3,(H,40,41)(H2,28,31,32)/t11?,12-,14+,15-,17-,18-,19+,20-,21+,22+,25-,26+,27+/m1/s1

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InChIKey

HKRICUCJODAHNY-GUORXYTPSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID901351554

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(Q82896331)

9-{5-O-[{[2-Butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-9-yl]oxy}(hydroxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine

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Identifiers

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