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

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; hydrate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; hydrate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; hydrate IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; ethane-1,2-diamine; hydrate Traditional Name: 2-aminoethylamine; theophylline; hydrate Formula: C9H18N6O3 MolecularWeight: 258.27762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C2H8N2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h3H,1-2H3,(H,8,9);1-4H2;1H2