(Q82949659)

English

7-[(3-Hydroxy-2-phenylpropanoyl)oxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate

group of stereoisomers with the chemical formula C₂₈H₃₇N₅O₉S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

619.2311987639999 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₃₇N₅O₉S

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based on heuristic

inferred from SMILES

canonical SMILES

C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cn1c(=O)c2c(ncn2CCCS(=O)(=O)[O-])n(C)c1=O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.Cn1c(=O)c2c(ncn2CCCS(=O)(=O)[O-])n(C)c1=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C18H24NO4.C10H14N4O5S/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)4-3-5-20(17,18)19/h3-7,12-17,20H,8-10H2,1-2H3;6H,3-5H2,1-2H3,(H,17,18,19)/q+1;/p-1/t12?,13-,14-,15+,16?,17?;/m1./s1

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InChIKey

CEQHVFZVZYTNHN-UFBPGTJLSA-M

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26 December 2021

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DSSTOX compound identifier

DTXCID901394738

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(Q82949659)

7-[(3-Hydroxy-2-phenylpropanoyl)oxy]-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium 3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propane-1-sulfonate

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