1,3-dimethylpurin-3-ium-2,6-dione; ethane-1,2-diamine; hydrate

Systemtic Name: 1,3-dimethylpurin-3-ium-2,6-dione; ethane-1,2-diamine; hydrate Openeye Name: 1,3-dimethylpurin-3-ium-2,6-dione; ethane-1,2-diamine; hydrate CAS Name: 1,3-dimethylpurin-3-ium-2,6-dione; ethane-1,2-diamine; hydrate IUPAC Name: 1,3-dimethylpurin-3-ium-2,6-dione; ethane-1,2-diamine; hydrate Traditional Name: 2-aminoethylamine; 1,3-dimethylpurin-3-ium-2,6-quinone; hydrate Formula: C16H24N10O5+2 MolecularWeight: 436.42576

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=NC=NC2=[N+](C1=O)C.CN1C(=O)C2=NC=NC2=[N+](C1=O)C.C(CN)N.O

Isomeric SMILES

CN1C(=O)C2=NC=NC2=[N+](C1=O)C.CN1C(=O)C2=NC=NC2=[N+](C1=O)C.C(CN)N.O

InChI

InChI=1S/2C7H7N4O2.C2H8N2.H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h2*3H,1-2H3;1-4H2;1H2/q2*+1;;