1-(7H-purin-6-ylsulfanyl)-3-[4-(triphenylmethyl)piperazin-1-yl]propan-2-ol hydrate

Systemtic Name: 1-(7H-purin-6-ylsulfanyl)-3-[4-(triphenylmethyl)piperazin-1-yl]propan-2-ol hydrate Openeye Name: 1-(7H-purin-6-ylsulfanyl)-3-(4-tritylpiperazin-1-yl)propan-2-ol hydrate CAS Name: 1-(7H-purin-6-ylthio)-3-[4-(triphenylmethyl)-1-piperazinyl]-2-propanol hydrate IUPAC Name: 1-(7H-purin-6-ylsulfanyl)-3-(4-tritylpiperazin-1-yl)propan-2-ol hydrate Traditional Name: 1-(7H-purin-6-ylthio)-3-(4-tritylpiperazino)propan-2-ol hydrate Formula: C31H34N6O2S MolecularWeight: 554.70566

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(CSC2=NC=NC3=C2NC=N3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.O

Isomeric SMILES

C1CN(CCN1CC(CSC2=NC=NC3=C2NC=N3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.O

InChI

InChI=1S/C31H32N6OS.H2O/c38-27(21-39-30-28-29(33-22-32-28)34-23-35-30)20-36-16-18-37(19-17-36)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-15,22-23,27,38H,16-21H2,(H,32,33,34,35);1H2