6-piperazin-1-yl-3-propylsulfanyl-7H-purin-2-one hydrate

Systemtic Name: 6-piperazin-1-yl-3-propylsulfanyl-7H-purin-2-one hydrate Openeye Name: 6-piperazin-1-yl-3-propylsulfanyl-7H-purin-2-one hydrate CAS Name: 6-(1-piperazinyl)-3-(propylthio)-7H-purin-2-one hydrate IUPAC Name: 6-piperazin-1-yl-3-propylsulfanyl-7H-purin-2-one hydrate Traditional Name: 6-piperazino-3-(propylthio)-7H-purin-2-one hydrate Formula: C12H20N6O2S MolecularWeight: 312.3912

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C2=C(C(=NC1=O)N3CCNCC3)NC=N2.O

Isomeric SMILES

CCCSN1C2=C(C(=NC1=O)N3CCNCC3)NC=N2.O

InChI

InChI=1S/C12H18N6OS.H2O/c1-2-7-20-18-10-9(14-8-15-10)11(16-12(18)19)17-5-3-13-4-6-17;/h8,13H,2-7H2,1H3,(H,14,15);1H2