8-(2-dimethylaminoethylamino)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(2-dimethylaminoethylamino)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-dimethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(2-dimethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(2-dimethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(2-dimethylaminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C21H30N6O4 MolecularWeight: 430.5007

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCN(C)C)N(C(=O)N(C3=O)C)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCCN(C)C)N(C(=O)N(C3=O)C)C)O

InChI

InChI=1S/C21H30N6O4/c1-14-7-6-8-16(11-14)31-13-15(28)12-27-17-18(23-20(27)22-9-10-24(2)3)25(4)21(30)26(5)19(17)29/h6-8,11,15,28H,9-10,12-13H2,1-5H3,(H,22,23)/t15-/m0/s1