ethanoic acid; 3-(4-methylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

Systemtic Name: ethanoic acid; 3-(4-methylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one Openeye Name: acetic acid; 3-(4-methylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one CAS Name: acetic acid; 3-(4-methyl-1-piperazinyl)-2-[(7H-purin-6-ylthio)methyl]-4-quinazolinone IUPAC Name: acetic acid; 3-(4-methylpiperazin-1-yl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one Traditional Name: acetic acid; 3-(4-methylpiperazino)-2-[(7H-purin-6-ylthio)methyl]quinazolin-4-one Formula: C21H24N8O3S MolecularWeight: 468.53206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CN1CCN(CC1)N2C(=NC3=CC=CC=C3C2=O)CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

CC(=O)O.CN1CCN(CC1)N2C(=NC3=CC=CC=C3C2=O)CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C19H20N8OS.C2H4O2/c1-25-6-8-26(9-7-25)27-15(24-14-5-3-2-4-13(14)19(27)28)10-29-18-16-17(21-11-20-16)22-12-23-18;1-2(3)4/h2-5,11-12H,6-10H2,1H3,(H,20,21,22,23);1H3,(H,3,4)