8-(2-azanylethylamino)-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione hydrochloride

Systemtic Name: 8-(2-azanylethylamino)-3-methyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione hydrochloride Openeye Name: 8-(2-aminoethylamino)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-purine-2,6-dione hydrochloride CAS Name: 8-(2-aminoethylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione hydrochloride IUPAC Name: 8-(2-aminoethylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione hydrochloride Traditional Name: 8-(2-aminoethylamino)-7-(2-hydroxy-3-phenoxy-propyl)-3-methyl-xanthine hydrochloride Formula: C17H23ClN6O4 MolecularWeight: 410.85532

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN)CC(COC3=CC=CC=C3)O.Cl

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN)CC(COC3=CC=CC=C3)O.Cl

InChI

InChI=1S/C17H22N6O4.ClH/c1-22-14-13(15(25)21-17(22)26)23(16(20-14)19-8-7-18)9-11(24)10-27-12-5-3-2-4-6-12;/h2-6,11,24H,7-10,18H2,1H3,(H,19,20)(H,21,25,26);1H