[(2R,3R)-3-(6-aminopurin-9-yl)-2-oxidanyl-nonyl] 4-methylbenzenesulfonate

Systemtic Name: [(2R,3R)-3-(6-aminopurin-9-yl)-2-oxidanyl-nonyl] 4-methylbenzenesulfonate Openeye Name: [(2R,3R)-3-(6-aminopurin-9-yl)-2-hydroxy-nonyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2R,3R)-3-(6-aminopurin-9-yl)-2-hydroxynonyl] ester IUPAC Name: [(2R,3R)-3-(6-aminopurin-9-yl)-2-hydroxynonyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2R,3R)-3-adenin-9-yl-2-hydroxy-nonyl] ester Formula: C21H29N5O4S MolecularWeight: 447.55106

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(COS(=O)(=O)C1=CC=C(C=C1)C)O)N2C=NC3=C2N=CN=C3N

Isomeric SMILES

CCCCCC[C@H]([C@H](COS(=O)(=O)C1=CC=C(C=C1)C)O)N2C=NC3=C2N=CN=C3N

InChI

InChI=1S/C21H29N5O4S/c1-3-4-5-6-7-17(26-14-25-19-20(22)23-13-24-21(19)26)18(27)12-30-31(28,29)16-10-8-15(2)9-11-16/h8-11,13-14,17-18,27H,3-7,12H2,1-2H3,(H2,22,23,24)/t17-,18+/m1/s1