(Q82598559)

English

2-[{6-[(2-{[(5xi)-beta-L-lyxo-Hexopyranuronosyl]oxy}ethyl)(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl}(2-hydroxyethyl)amino]ethyl (5xi)-beta-D-lyxo-hexopyranosiduronic acid

group of stereoisomers with the chemical formula C₃₆H₅₆N₈O₁₆

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

856.381427712 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₆H₅₆N₈O₁₆

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based on heuristic

inferred from SMILES

canonical SMILES

O=C(O)C1OC(OCCN(CCO)c2nc(N3CCCCC3)c3nc(N(CCO)CCOC4OC(C(=O)O)C(O)C(O)C4O)nc(N4CCCCC4)c3n2)C(O)C(O)C1O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

O=C(O)C1O[C@@H](OCCN(CCO)c2nc(N3CCCCC3)c3nc(N(CCO)CCO[C@H]4OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]4O)nc(N4CCCCC4)c3n2)[C@@H](O)[C@@H](O)[C@@H]1O

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based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C36H56N8O16/c45-15-11-43(13-17-57-33-25(51)21(47)23(49)27(59-33)31(53)54)35-38-20-19(29(39-35)41-7-3-1-4-8-41)37-36(40-30(20)42-9-5-2-6-10-42)44(12-16-46)14-18-58-34-26(52)22(48)24(50)28(60-34)32(55)56/h21-28,33-34,45-52H,1-18H2,(H,53,54)(H,55,56)/t21-,22+,23-,24+,25-,26+,27?,28?,33+,34-

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InChIKey

NBJFCIJCCRXIKL-RJQGGIIDSA-N

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26 December 2021

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DSSTOX compound identifier

DTXCID20626620

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(Q82598559)

2-[{6-[(2-{[(5xi)-beta-L-lyxo-Hexopyranuronosyl]oxy}ethyl)(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl}(2-hydroxyethyl)amino]ethyl (5xi)-beta-D-lyxo-hexopyranosiduronic acid

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