8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(dimethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine Formula: C19H25N5O4 MolecularWeight: 387.4329

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2N(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C19H25N5O4/c1-5-12-7-6-8-14(9-12)28-11-13(25)10-24-15-16(20-18(24)22(2)3)23(4)19(27)21-17(15)26/h6-9,13,25H,5,10-11H2,1-4H3,(H,21,26,27)/t13-/m0/s1