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

Systemtic Name: 3-(2-chloranyl-4-propan-2-yl-phenyl)-8-ethyl-1-methyl-7-pentan-3-yl-purine-2,6-dione Openeye Name: 3-(2-chloro-4-isopropyl-phenyl)-8-ethyl-7-(1-ethylpropyl)-1-methyl-purine-2,6-dione CAS Name: 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-pentan-3-ylpurine-2,6-dione IUPAC Name: 3-(2-chloro-4-propan-2-ylphenyl)-8-ethyl-1-methyl-7-pentan-3-ylpurine-2,6-dione Traditional Name: 3-(2-chloro-4-isopropyl-phenyl)-8-ethyl-7-(1-ethylpropyl)-1-methyl-xanthine Formula: C22H29ClN4O2 MolecularWeight: 416.94426

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(N1C(CC)CC)C(=O)N(C(=O)N2C3=C(C=C(C=C3)C(C)C)Cl)C

Isomeric SMILES

CCC1=NC2=C(N1C(CC)CC)C(=O)N(C(=O)N2C3=C(C=C(C=C3)C(C)C)Cl)C

InChI

InChI=1S/C22H29ClN4O2/c1-7-15(8-2)26-18(9-3)24-20-19(26)21(28)25(6)22(29)27(20)17-11-10-14(13(4)5)12-16(17)23/h10-13,15H,7-9H2,1-6H3