(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid; 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol; pyridine-3-carboxamide; hydrochloride

Systemtic Name: (2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid; 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol; pyridine-3-carboxamide; hydrochloride Openeye Name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol; pyridine-3-carboxamide; hydrochloride CAS Name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol; 3-pyridinecarboxamide; hydrochloride IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol; pyridine-3-carboxamide; hydrochloride Traditional Name: (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid; 2-methyl-4,5-dimethylol-pyridin-3-ol; nicotinamide; hydrochloride Formula: C23H29ClN4O7 MolecularWeight: 508.95196

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=C1O)CO)CO.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.Cl

Isomeric SMILES

CC1=NC=C(C(=C1O)CO)CO.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.Cl

InChI

InChI=1S/C9H11NO3.C8H11NO3.C6H6N2O.ClH/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-2-1-3-8-4-5;/h1-4,8,11H,5,10H2,(H,12,13);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);1H/t8-;;;/m0.../s1