bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C19H28N3O17P — CID 162348666

About bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 162348666) has the molecular formula C19H28N3O17P and a molecular weight of 601.41 g/mol. Its IUPAC name is bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• PubChem CID: 162348666
• Molecular Formula: C19H28N3O17P
• Molecular Weight: 601.41 g/mol
• Exact Mass: 601.12
• IUPAC Name: bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• SMILES: O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](CC(=O)O)C(=O)O.[NH3+][C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H14NO9P.2C4H7NO4/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;2*5-2(4(8)9)1-3(6)7/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);2*2H,1,5H2,(H,6,7)(H,8,9)/t7-,8-,9-,10-;2*2-/m100/s1
• InChIKey: HZKALMKJHAXADL-IRBMKEQTSA-N
• XLogP: -7.89
• TPSA: 370.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.41
LogP ≤ 5	-7.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The IUPAC name of bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 162348666) is bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](CC(=O)O)C(=O)O.[NH3+][C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The InChIKey is HZKALMKJHAXADL-IRBMKEQTSA-N. The full InChI is InChI=1S/C11H14NO9P.2C4H7NO4/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;2*5-2(4(8)9)1-3(6)7/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);2*2H,1,5H2,(H,6,7)(H,8,9)/t7-,8-,9-,10-;2*2-/m100/s1.

What are the key properties of bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 601.41 g/mol, XLogP of -7.89, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1S)-1,2-dicarboxyethyl]azanium);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 162348666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).