7-[(2-chloranyl-5-methoxy-phenyl)methyl]-1,3-dimethyl-8-(3-oxidanylpropylamino)purine-2,6-dione

Systemtic Name: 7-[(2-chloranyl-5-methoxy-phenyl)methyl]-1,3-dimethyl-8-(3-oxidanylpropylamino)purine-2,6-dione Openeye Name: 7-[(2-chloro-5-methoxy-phenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[(2-chloro-5-methoxyphenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-(2-chloro-5-methoxy-benzyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-xanthine Formula: C18H22ClN5O4 MolecularWeight: 407.85138

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=C(C=CC(=C3)OC)Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCO)CC3=C(C=CC(=C3)OC)Cl

InChI

InChI=1S/C18H22ClN5O4/c1-22-15-14(16(26)23(2)18(22)27)24(17(21-15)20-7-4-8-25)10-11-9-12(28-3)5-6-13(11)19/h5-6,9,25H,4,7-8,10H2,1-3H3,(H,20,21)