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

Systemtic Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione Openeye Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(1-pyrrolidinyl)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione Traditional Name: 7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-3-methyl-8-pyrrolidino-xanthine Formula: C21H27N5O4 MolecularWeight: 413.47018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@H](CN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C21H27N5O4/c1-13-6-7-16(10-14(13)2)30-12-15(27)11-26-17-18(24(3)21(29)23-19(17)28)22-20(26)25-8-4-5-9-25/h6-7,10,15,27H,4-5,8-9,11-12H2,1-3H3,(H,23,28,29)/t15-/m0/s1