2,6-bis(azanyl)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 2,6-bis(azanyl)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2,6-diaminohexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2,6-diaminohexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2,6-diaminohexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 2,6-diaminohexanoic acid; theophylline Formula: C13H22N6O4 MolecularWeight: 326.35158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C7H8N4O2.C6H14N2O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;7-4-2-1-3-5(8)6(9)10/h3H,1-2H3,(H,8,9);5H,1-4,7-8H2,(H,9,10)