8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione hydrate

Systemtic Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione hydrate Openeye Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3-dipropyl-7H-purine-2,6-dione hydrate CAS Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione hydrate IUPAC Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione hydrate Traditional Name: 8-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1,3-dipropyl-7H-purine-2,6-quinone hydrate Formula: C20H24N4O5 MolecularWeight: 400.42836

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C=CC3=CC4=C(C=C3)OCO4.O

Isomeric SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4.O

InChI

InChI=1S/C20H22N4O4.H2O/c1-3-9-23-18-17(19(25)24(10-4-2)20(23)26)21-16(22-18)8-6-13-5-7-14-15(11-13)28-12-27-14;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22);1H2/b8-6+;