7-[(2R)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

Systemtic Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione Openeye Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(isobutylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione IUPAC Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione Traditional Name: 7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxy-propyl]-8-(isobutylamino)-3-methyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCC(CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)OC[C@@H](CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O)C

InChI

InChI=1S/C21H29N5O4/c1-12(2)9-22-20-23-18-17(19(28)24-21(29)25(18)5)26(20)10-15(27)11-30-16-7-6-13(3)14(4)8-16/h6-8,12,15,27H,9-11H2,1-5H3,(H,22,23)(H,24,28,29)/t15-/m1/s1