2-[[6-azanyl-5-[(3,4-dimethoxyphenyl)carbonylamino]-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]propanoic acid

Systemtic Name: 2-[[6-azanyl-5-[(3,4-dimethoxyphenyl)carbonylamino]-4-oxidanylidene-1H-pyrimidin-2-yl]sulfanyl]propanoic acid Openeye Name: 2-[[6-amino-5-[(3,4-dimethoxybenzoyl)amino]-4-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid CAS Name: 2-[[6-amino-5-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]-4-oxo-1H-pyrimidin-2-yl]thio]propanoic acid IUPAC Name: 2-[[6-amino-5-[(3,4-dimethoxybenzoyl)amino]-4-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid Traditional Name: 2-[[6-amino-4-keto-5-(veratroylamino)-1H-pyrimidin-2-yl]thio]propionic acid Formula: C16H18N4O6S MolecularWeight: 394.40232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=NC(=O)C(=C(N1)N)NC(=O)C2=CC(=C(C=C2)OC)OC

Isomeric SMILES

CC(C(=O)O)SC1=NC(=O)C(=C(N1)N)NC(=O)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C16H18N4O6S/c1-7(15(23)24)27-16-19-12(17)11(14(22)20-16)18-13(21)8-4-5-9(25-2)10(6-8)26-3/h4-7H,1-3H3,(H,18,21)(H,23,24)(H3,17,19,20,22)