3-methyl-7-(phenylmethyl)-8-piperazin-1-yl-purine-2,6-dione hydrate

Systemtic Name: 3-methyl-7-(phenylmethyl)-8-piperazin-1-yl-purine-2,6-dione hydrate Openeye Name: 7-benzyl-3-methyl-8-piperazin-1-yl-purine-2,6-dione hydrate CAS Name: 3-methyl-7-(phenylmethyl)-8-(1-piperazinyl)purine-2,6-dione hydrate IUPAC Name: 7-benzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione hydrate Traditional Name: 7-benzyl-3-methyl-8-piperazino-xanthine hydrate Formula: C17H22N6O3 MolecularWeight: 358.39498

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4.O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4.O

InChI

InChI=1S/C17H20N6O2.H2O/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22;/h2-6,18H,7-11H2,1H3,(H,20,24,25);1H2