3-propylsulfanyl-8-[4-(triphenylmethyl)piperazin-1-yl]-7H-purin-2-one hydrate

Systemtic Name: 3-propylsulfanyl-8-[4-(triphenylmethyl)piperazin-1-yl]-7H-purin-2-one hydrate Openeye Name: 3-propylsulfanyl-8-(4-tritylpiperazin-1-yl)-7H-purin-2-one hydrate CAS Name: 3-(propylthio)-8-[4-(triphenylmethyl)-1-piperazinyl]-7H-purin-2-one hydrate IUPAC Name: 3-propylsulfanyl-8-(4-tritylpiperazin-1-yl)-7H-purin-2-one hydrate Traditional Name: 3-(propylthio)-8-(4-tritylpiperazino)-7H-purin-2-one hydrate Formula: C31H34N6O2S MolecularWeight: 554.70566

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C2=C(C=NC1=O)NC(=N2)N3CCN(CC3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.O

Isomeric SMILES

CCCSN1C2=C(C=NC1=O)NC(=N2)N3CCN(CC3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.O

InChI

InChI=1S/C31H32N6OS.H2O/c1-2-22-39-37-28-27(23-32-30(37)38)33-29(34-28)35-18-20-36(21-19-35)31(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;/h3-17,23H,2,18-22H2,1H3,(H,33,34);1H2