[3,4-bis(oxidanyl)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl adamantane-1-carboxylate

Systemtic Name: [3,4-bis(oxidanyl)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl adamantane-1-carboxylate Openeye Name: [3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)-2-oxolanyl]methyl ester IUPAC Name: [3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [3,4-dihydroxy-5-(6-thioxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl ester Formula: C21H26N4O5S MolecularWeight: 446.51994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(C(C(O4)N5C=NC6=C5NC=NC6=S)O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OCC4C(C(C(O4)N5C=NC6=C5NC=NC6=S)O)O

InChI

InChI=1S/C21H26N4O5S/c26-15-13(7-29-20(28)21-4-10-1-11(5-21)3-12(2-10)6-21)30-19(16(15)27)25-9-24-14-17(25)22-8-23-18(14)31/h8-13,15-16,19,26-27H,1-7H2,(H,22,23,31)