1-(7H-purin-6-ylsulfanyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol hydrate

Systemtic Name: 1-(7H-purin-6-ylsulfanyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol hydrate Openeye Name: 1-(7H-purin-6-ylsulfanyl)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol hydrate CAS Name: 1-(7H-purin-6-ylthio)-3-[4-(2-pyridinyl)-1-piperazinyl]-2-propanol hydrate IUPAC Name: 1-(7H-purin-6-ylsulfanyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol hydrate Traditional Name: 1-(7H-purin-6-ylthio)-3-[4-(2-pyridyl)piperazino]propan-2-ol hydrate Formula: C17H23N7O2S MolecularWeight: 389.47522

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(CSC2=NC=NC3=C2NC=N3)O)C4=CC=CC=N4.O

Isomeric SMILES

C1CN(CCN1CC(CSC2=NC=NC3=C2NC=N3)O)C4=CC=CC=N4.O

InChI

InChI=1S/C17H21N7OS.H2O/c25-13(10-26-17-15-16(20-11-19-15)21-12-22-17)9-23-5-7-24(8-6-23)14-3-1-2-4-18-14;/h1-4,11-13,25H,5-10H2,(H,19,20,21,22);1H2