3-methyl-8-(3-methylbutylamino)-7-[3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-(3-methylbutylamino)-7-[3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-(isopentylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylbutylamino)purine-2,6-dione IUPAC Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylbutylamino)purine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-(isoamylamino)-3-methyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCCC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H29N5O4/c1-13(2)8-9-22-20-23-18-17(19(28)24-21(29)25(18)4)26(20)11-15(27)12-30-16-7-5-6-14(3)10-16/h5-7,10,13,15,27H,8-9,11-12H2,1-4H3,(H,22,23)(H,24,28,29)