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

Systemtic Name: 8-(2-azanylethylamino)-1,3-dimethyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(2-aminoethylamino)-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-xanthine Formula: C19H26N6O4 MolecularWeight: 402.44754

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N6O4/c1-12-5-4-6-14(9-12)29-11-13(26)10-25-15-16(22-18(25)21-8-7-20)23(2)19(28)24(3)17(15)27/h4-6,9,13,26H,7-8,10-11,20H2,1-3H3,(H,21,22)/t13-/m0/s1