3-methyl-7-[2-(4-nitrophenyl)-2-oxidanyl-ethyl]-8-piperazin-1-yl-purine-2,6-dione hydrochloride

Systemtic Name: 3-methyl-7-[2-(4-nitrophenyl)-2-oxidanyl-ethyl]-8-piperazin-1-yl-purine-2,6-dione hydrochloride Openeye Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-yl-purine-2,6-dione hydrochloride CAS Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-(1-piperazinyl)purine-2,6-dione hydrochloride IUPAC Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione hydrochloride Traditional Name: 7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazino-xanthine hydrochloride Formula: C18H22ClN7O5 MolecularWeight: 451.86418

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC(C4=CC=C(C=C4)[N+](=O)[O-])O.Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCNCC3)CC(C4=CC=C(C=C4)[N+](=O)[O-])O.Cl

InChI

InChI=1S/C18H21N7O5.ClH/c1-22-15-14(16(27)21-18(22)28)24(17(20-15)23-8-6-19-7-9-23)10-13(26)11-2-4-12(5-3-11)25(29)30;/h2-5,13,19,26H,6-10H2,1H3,(H,21,27,28);1H