2-methylpropyl 4-[3-[6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-oxidanylidene-propoxy]benzoate

Systemtic Name: 2-methylpropyl 4-[3-[6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-oxidanylidene-propoxy]benzoate Openeye Name: isobutyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-8-yl]sulfanyl-2-oxo-propoxy]benzoate CAS Name: 4-[3-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8-purinyl]thio]-2-oxopropoxy]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-oxopropoxy]benzoate Traditional Name: 4-[3-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-8-yl]thio]-2-keto-propoxy]benzoic acid isobutyl ester Formula: C24H29N5O8S MolecularWeight: 547.58076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=C(N2C4C(C(C(O4)CO)O)O)N=CN=C3N

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=C(N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N=CN=C3N

InChI

InChI=1S/C24H29N5O8S/c1-12(2)8-36-23(34)13-3-5-15(6-4-13)35-9-14(31)10-38-24-28-17-20(25)26-11-27-21(17)29(24)22-19(33)18(32)16(7-30)37-22/h3-6,11-12,16,18-19,22,30,32-33H,7-10H2,1-2H3,(H2,25,26,27)/t16-,18-,19-,22-/m1/s1