N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7H-purin-6-amine; ethanoic acid

Systemtic Name: N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7H-purin-6-amine; ethanoic acid Openeye Name: acetic acid; N-[(E)-1,3-benzodioxol-5-ylmethyleneamino]-7H-purin-6-amine CAS Name: acetic acid; N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7H-purin-6-amine IUPAC Name: acetic acid; N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7H-purin-6-amine Traditional Name: acetic acid; [(E)-piperonylideneamino]-(7H-purin-6-yl)amine Formula: C17H18N6O6 MolecularWeight: 402.36142

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CC(=O)O.C1OC2=C(O1)C=C(C=C2)C=NNC3=NC=NC4=C3NC=N4

Isomeric SMILES

CC(=O)O.CC(=O)O.C1OC2=C(O1)C=C(C=C2)/C=N/NC3=NC=NC4=C3NC=N4

InChI

InChI=1S/C13H10N6O2.2C2H4O2/c1-2-9-10(21-7-20-9)3-8(1)4-18-19-13-11-12(15-5-14-11)16-6-17-13;2*1-2(3)4/h1-6H,7H2,(H2,14,15,16,17,19);2*1H3,(H,3,4)/b18-4+;;