1-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-[(6-chloranyl-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methyl-xanthine Formula: C21H17ClN4O4 MolecularWeight: 424.83708

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC3=CC4=C(C=C3Cl)OCO4)N(C=N2)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC3=CC4=C(C=C3Cl)OCO4)N(C=N2)CC5=CC=CC=C5

InChI

InChI=1S/C21H17ClN4O4/c1-24-19-18(25(11-23-19)9-13-5-3-2-4-6-13)20(27)26(21(24)28)10-14-7-16-17(8-15(14)22)30-12-29-16/h2-8,11H,9-10,12H2,1H3