1,3-dimethyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione hydrate

Systemtic Name: 1,3-dimethyl-7-(2-oxidanyl-3-phenoxy-propyl)purine-2,6-dione hydrate Openeye Name: 7-(2-hydroxy-3-phenoxy-propyl)-1,3-dimethyl-purine-2,6-dione hydrate CAS Name: 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione hydrate IUPAC Name: 7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione hydrate Traditional Name: 7-(2-hydroxy-3-phenoxy-propyl)-1,3-dimethyl-xanthine hydrate Formula: C16H20N4O5 MolecularWeight: 348.3538

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC3=CC=CC=C3)O.O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC3=CC=CC=C3)O.O

InChI

InChI=1S/C16H18N4O4.H2O/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-11(21)9-24-12-6-4-3-5-7-12;/h3-7,10-11,21H,8-9H2,1-2H3;1H2