3-(2-chloranyl-4-propan-2-yl-phenyl)-8-ethyl-1-methyl-7-(phenylmethoxymethyl)purine-2,6-dione

Systemtic Name: 3-(2-chloranyl-4-propan-2-yl-phenyl)-8-ethyl-1-methyl-7-(phenylmethoxymethyl)purine-2,6-dione Openeye Name: 7-(benzyloxymethyl)-3-(2-chloro-4-isopropyl-phenyl)-8-ethyl-1-methyl-purine-2,6-dione CAS Name: 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(phenylmethoxymethyl)purine-2,6-dione IUPAC Name: 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-(phenylmethoxymethyl)purine-2,6-dione Traditional Name: 7-(benzoxymethyl)-3-(2-chloro-4-isopropyl-phenyl)-8-ethyl-1-methyl-xanthine Formula: C25H27ClN4O3 MolecularWeight: 466.95988

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(N1COCC3=CC=CC=C3)C(=O)N(C(=O)N2C4=C(C=C(C=C4)C(C)C)Cl)C

Isomeric SMILES

CCC1=NC2=C(N1COCC3=CC=CC=C3)C(=O)N(C(=O)N2C4=C(C=C(C=C4)C(C)C)Cl)C

InChI

InChI=1S/C25H27ClN4O3/c1-5-21-27-23-22(29(21)15-33-14-17-9-7-6-8-10-17)24(31)28(4)25(32)30(23)20-12-11-18(16(2)3)13-19(20)26/h6-13,16H,5,14-15H2,1-4H3