[1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

Systemtic Name: [1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate Openeye Name: [1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate CAS Name: 4-(1,3-dithiolan-2-yl)benzoic acid [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate Traditional Name: 4-(1,3-dithiolan-2-yl)benzoic acid [2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C18H17N5O3S2 MolecularWeight: 415.48928

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC=C(C=C3)C4SCCS4

Isomeric SMILES

CC(C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC=C(C=C3)C4SCCS4

InChI

InChI=1S/C18H17N5O3S2/c1-10(16(24)23-15-13-14(20-8-19-13)21-9-22-15)26-17(25)11-2-4-12(5-3-11)18-27-6-7-28-18/h2-5,8-10,18H,6-7H2,1H3,(H2,19,20,21,22,23,24)