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

Systemtic Name: 8-(butan-2-ylamino)-1,3-dimethyl-7-[3-(2-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(sec-butylamino)purine-2,6-dione CAS Name: 8-(butan-2-ylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(butan-2-ylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(sec-butylamino)xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCC(C)NC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C21H29N5O4/c1-6-14(3)22-20-23-18-17(19(28)25(5)21(29)24(18)4)26(20)11-15(27)12-30-16-10-8-7-9-13(16)2/h7-10,14-15,27H,6,11-12H2,1-5H3,(H,22,23)