[2-[2,6-bis(azanyl)purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [2-[2,6-bis(azanyl)purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 4-methylbenzenesulfonate Openeye Name: [2-(2,6-diaminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-(2,6-diamino-9-purinyl)-4-hydroxy-5-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name: [2-(2,6-diaminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(2,6-diaminopurin-9-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-yl] ester Formula: C17H20N6O6S MolecularWeight: 436.4423

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2N3C=NC4=C3N=C(N=C4N)N)CO)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2C(C(OC2N3C=NC4=C3N=C(N=C4N)N)CO)O

InChI

InChI=1S/C17H20N6O6S/c1-8-2-4-9(5-3-8)30(26,27)29-13-12(25)10(6-24)28-16(13)23-7-20-11-14(18)21-17(19)22-15(11)23/h2-5,7,10,12-13,16,24-25H,6H2,1H3,(H4,18,19,21,22)