2-[[2-[(2-azanyl-7H-purin-6-yl)sulfanyl]ethanoylamino]methyl]-3,4,5-trimethoxy-benzoic acid

Systemtic Name: 2-[[2-[(2-azanyl-7H-purin-6-yl)sulfanyl]ethanoylamino]methyl]-3,4,5-trimethoxy-benzoic acid Openeye Name: 2-[[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]methyl]-3,4,5-trimethoxy-benzoic acid CAS Name: 2-[[[2-[(2-amino-7H-purin-6-yl)thio]-1-oxoethyl]amino]methyl]-3,4,5-trimethoxybenzoic acid IUPAC Name: 2-[[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]methyl]-3,4,5-trimethoxybenzoic acid Traditional Name: 2-[[[2-[(2-amino-7H-purin-6-yl)thio]acetyl]amino]methyl]-3,4,5-trimethoxy-benzoic acid Formula: C18H20N6O6S MolecularWeight: 448.453

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C(=C1)C(=O)O)CNC(=O)CSC2=NC(=NC3=C2NC=N3)N)OC)OC

Isomeric SMILES

COC1=C(C(=C(C(=C1)C(=O)O)CNC(=O)CSC2=NC(=NC3=C2NC=N3)N)OC)OC

InChI

InChI=1S/C18H20N6O6S/c1-28-10-4-8(17(26)27)9(13(29-2)14(10)30-3)5-20-11(25)6-31-16-12-15(22-7-21-12)23-18(19)24-16/h4,7H,5-6H2,1-3H3,(H,20,25)(H,26,27)(H3,19,21,22,23,24)