2-azanyl-2-methyl-propane-1,3-diol; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 2-azanyl-2-methyl-propane-1,3-diol; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2-amino-2-methyl-propane-1,3-diol; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2-amino-2-methylpropane-1,3-diol; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2-amino-2-methylpropane-1,3-diol; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 2-amino-2-methyl-propane-1,3-diol; theophylline Formula: C11H19N5O4 MolecularWeight: 285.29966

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CO)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC(CO)(CO)N.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2.C4H11NO2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(5,2-6)3-7/h3H,1-2H3,(H,8,9);6-7H,2-3,5H2,1H3