(2S)-2-azanyl-3-phenyl-propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione

Systemtic Name: (2S)-2-azanyl-3-phenyl-propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Openeye Name: (2S)-2-amino-3-phenyl-propanoic acid; 1,3-dimethyl-7H-purine-2,6-dione CAS Name: (2S)-2-amino-3-phenylpropanoic acid; 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name: (2S)-2-amino-3-phenylpropanoic acid; 1,3-dimethyl-7H-purine-2,6-dione Traditional Name: (2S)-2-amino-3-phenyl-propionic acid; theophylline Formula: C16H19N5O4 MolecularWeight: 345.35316

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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)CC(C(=O)O)N

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC=C(C=C1)C[C@@H](C(=O)O)N

InChI

InChI=1S/C9H11NO2.C7H8N4O2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-5,8H,6,10H2,(H,11,12);3H,1-2H3,(H,8,9)/t8-;/m0./s1