1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; dihydrate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; dihydrate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; dihydrate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; dihydrate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; dihydrate Traditional Name: 2-aminoethylamine; theophylline; dihydrate Formula: C16H28N10O6 MolecularWeight: 456.45692

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.O.O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.O.O

InChI

InChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2