methyl 2-[2-(7H-purin-6-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(7H-purin-6-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[2-(7H-purin-6-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(7H-purin-6-ylthio)propyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[2-(7H-purin-6-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-(7H-purin-6-ylthio)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C18H19N5O3S2 MolecularWeight: 417.50516

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=NC=NC4=C3NC=N4

Isomeric SMILES

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C18H19N5O3S2/c1-9(27-17-13-14(20-7-19-13)21-8-22-17)15(24)23-16-12(18(25)26-2)10-5-3-4-6-11(10)28-16/h7-9H,3-6H2,1-2H3,(H,23,24)(H,19,20,21,22)