[(2R,3S,5R)-2-(aminocarbonyloxymethyl)-5-(6-aminopurin-9-yl)oxolan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [(2R,3S,5R)-2-(aminocarbonyloxymethyl)-5-(6-aminopurin-9-yl)oxolan-3-yl] 4-methylbenzenesulfonate Openeye Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(carbamoyloxymethyl)tetrahydrofuran-3-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(carbamoyloxymethyl)-3-oxolanyl] ester IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(carbamoyloxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2R,3S,5R)-5-adenin-9-yl-2-(carbamoyloxymethyl)tetrahydrofuran-3-yl] ester Formula: C18H20N6O6S MolecularWeight: 448.453

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CC(OC2COC(=O)N)N3C=NC4=C3N=CN=C4N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)N)N3C=NC4=C3N=CN=C4N

InChI

InChI=1S/C18H20N6O6S/c1-10-2-4-11(5-3-10)31(26,27)30-12-6-14(29-13(12)7-28-18(20)25)24-9-23-15-16(19)21-8-22-17(15)24/h2-5,8-9,12-14H,6-7H2,1H3,(H2,20,25)(H2,19,21,22)/t12-,13+,14+/m0/s1