7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-(benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-(benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(benzylamino)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-xanthine Formula: C25H29N5O4 MolecularWeight: 463.52886

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C25H29N5O4/c1-4-17-10-12-20(13-11-17)34-16-19(31)15-30-21-22(28(2)25(33)29(3)23(21)32)27-24(30)26-14-18-8-6-5-7-9-18/h5-13,19,31H,4,14-16H2,1-3H3,(H,26,27)