1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione hydrate

Systemtic Name: 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione hydrate Openeye Name: 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(4-methyl-1-piperidyl)purine-2,6-dione hydrate CAS Name: 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(4-methyl-1-piperidinyl)purine-2,6-dione hydrate IUPAC Name: 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione hydrate Traditional Name: 1-(2-chlorobenzyl)-3,7-dimethyl-8-(4-methylpiperidino)xanthine hydrate Formula: C20H26ClN5O3 MolecularWeight: 419.90514

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4Cl.O

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2C)C(=O)N(C(=O)N3C)CC4=CC=CC=C4Cl.O

InChI

InChI=1S/C20H24ClN5O2.H2O/c1-13-8-10-25(11-9-13)19-22-17-16(23(19)2)18(27)26(20(28)24(17)3)12-14-6-4-5-7-15(14)21;/h4-7,13H,8-12H2,1-3H3;1H2