8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione hydrate

Systemtic Name: 8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione hydrate Openeye Name: 8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione hydrate CAS Name: 8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione hydrate IUPAC Name: 8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione hydrate Traditional Name: 8-(dimethylamino)-7-[3-(4-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-xanthine hydrate Formula: C19H27N5O5 MolecularWeight: 405.44818

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N(C)C)N(C(=O)NC3=O)C)O.O

Isomeric SMILES

CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N(C)C)N(C(=O)NC3=O)C)O.O

InChI

InChI=1S/C19H25N5O4.H2O/c1-5-12-6-8-14(9-7-12)28-11-13(25)10-24-15-16(20-18(24)22(2)3)23(4)19(27)21-17(15)26;/h6-9,13,25H,5,10-11H2,1-4H3,(H,21,26,27);1H2