(Q82994896)

English

9-(5-O-[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl]-3-deoxy-3-{[(O-~18~O)thiophosphonooxy]methyl}pentofuranosyl)-9H-purin-6-amine

group of stereoisomers with the chemical formula C₂₀H₂₆N₁₀O₁₂P₂S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

694.0970069120002 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₀H₂₆N₁₀O₁₂P₂S

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canonical SMILES

Nc1ncnc2c1ncn2C1OC(OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2COP(O)([18OH])=S)C(O)C1O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)COP(=S)(O)[18OH])O)N

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Identifiers

InChI

InChI=1S/C20H26N10O12P2S/c21-14-9-16(25-3-23-14)29(5-27-9)18-11(31)7(1-39-44(36,37)45)8(40-18)2-38-43(34,35)42-20-13(33)12(32)19(41-20)30-6-28-10-15(22)24-4-26-17(10)30/h3-8,11-13,18-20,31-33H,1-2H2,(H,34,35)(H2,21,23,25)(H2,22,24,26)(H2,36,37,45)/t7-,8-,11-,12-,13+,18-,19-,20-/m1/s1/i36+2/t7-,8-,11-,12-,13+,18-,19-,20-,44?

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InChIKey

LJADMJKFDOROPG-MSXRWSPESA-N

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DSSTOX compound identifier

DTXCID101428038

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(Q82994896)

9-(5-O-[{[5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]oxy}(hydroxy)phosphoryl]-3-deoxy-3-{[(O-~18~O)thiophosphonooxy]methyl}pentofuranosyl)-9H-purin-6-amine

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