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

Systemtic Name: 6-azanyl-2-(phenylmethoxycarbonylamino)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 6-amino-2-(benzyloxycarbonylamino)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 6-amino-2-(benzyloxycarbonylamino)hexanoic acid; theophylline Formula: C21H28N6O6 MolecularWeight: 460.48362

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H20N2O4.C7H8N4O2/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18);3H,1-2H3,(H,8,9)