7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-1,3-dimethyl-8-pyrrolidino-xanthine Formula: C22H29N5O4 MolecularWeight: 427.49676

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2N4CCCC4)N(C(=O)N(C3=O)C)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CCCC4)N(C(=O)N(C3=O)C)C)O)C

InChI

InChI=1S/C22H29N5O4/c1-14-7-8-17(11-15(14)2)31-13-16(28)12-27-18-19(23-21(27)26-9-5-6-10-26)24(3)22(30)25(4)20(18)29/h7-8,11,16,28H,5-6,9-10,12-13H2,1-4H3/t16-/m0/s1