3-propylsulfanyl-6-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-2-one hydrate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C2=C(C(=NC1=O)N3CCN(CC3)C4=CC=CC=N4)NC=N2.O

Isomeric SMILES

CCCSN1C2=C(C(=NC1=O)N3CCN(CC3)C4=CC=CC=N4)NC=N2.O

InChI

InChI=1S/C17H21N7OS.H2O/c1-2-11-26-24-15-14(19-12-20-15)16(21-17(24)25)23-9-7-22(8-10-23)13-5-3-4-6-18-13;/h3-6,12H,2,7-11H2,1H3,(H,19,20);1H2