[(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4,6-dimethyl-3-pyrrol-1-yl-thieno[2,3-b]pyridine-2-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4,6-dimethyl-3-pyrrol-1-yl-thieno[2,3-b]pyridine-2-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 4,6-dimethyl-3-pyrrol-1-yl-thieno[2,3-b]pyridine-2-carboxylate CAS Name: 4,6-dimethyl-3-(1-pyrrolyl)-2-thieno[2,3-b]pyridinecarboxylic acid [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxylate Traditional Name: 4,6-dimethyl-3-pyrrol-1-yl-thieno[2,3-b]pyridine-2-carboxylic acid [(1S)-2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C22H19N7O3S MolecularWeight: 461.49636

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC2=C1C(=C(S2)C(=O)OC(C)C(=O)NC3=NC=NC4=C3NC=N4)N5C=CC=C5)C

Isomeric SMILES

CC1=CC(=NC2=C1C(=C(S2)C(=O)O[C@@H](C)C(=O)NC3=NC=NC4=C3NC=N4)N5C=CC=C5)C

InChI

InChI=1S/C22H19N7O3S/c1-11-8-12(2)27-21-14(11)16(29-6-4-5-7-29)17(33-21)22(31)32-13(3)20(30)28-19-15-18(24-9-23-15)25-10-26-19/h4-10,13H,1-3H3,(H2,23,24,25,26,28,30)/t13-/m0/s1