2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: 2-azanyl-3-(5-oxidanyl-1H-indol-3-yl)propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid; theophylline Formula: C18H20N6O5 MolecularWeight: 400.3886

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N

InChI

InChI=1S/C11H12N2O3.C7H8N4O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);3H,1-2H3,(H,8,9)