5-methyl-3-[(4-nitrophenyl)methyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

Systemtic Name: 5-methyl-3-[(4-nitrophenyl)methyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one Openeye Name: 5-methyl-3-[(4-nitrophenyl)methyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one CAS Name: 5-methyl-3-[(4-nitrophenyl)methyl]-2-[(7H-purin-6-ylthio)methyl]-4-quinazolinone IUPAC Name: 5-methyl-3-[(4-nitrophenyl)methyl]-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one Traditional Name: 5-methyl-3-(4-nitrobenzyl)-2-[(7H-purin-6-ylthio)methyl]quinazolin-4-one Formula: C22H17N7O3S MolecularWeight: 459.48048

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC=C1)N=C(N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-])CSC4=NC=NC5=C4NC=N5

Isomeric SMILES

CC1=C2C(=CC=C1)N=C(N(C2=O)CC3=CC=C(C=C3)[N+](=O)[O-])CSC4=NC=NC5=C4NC=N5

InChI

InChI=1S/C22H17N7O3S/c1-13-3-2-4-16-18(13)22(30)28(9-14-5-7-15(8-6-14)29(31)32)17(27-16)10-33-21-19-20(24-11-23-19)25-12-26-21/h2-8,11-12H,9-10H2,1H3,(H,23,24,25,26)