[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium

C14H22N3O11P — CID 157020844

About [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium (PubChem CID 157020844) has the molecular formula C14H22N3O11P and a molecular weight of 439.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
• PubChem CID: 157020844
• Molecular Formula: C14H22N3O11P
• Molecular Weight: 439.31 g/mol
• Exact Mass: 439.10
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium
• SMILES: NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](CO)C(=O)O
• InChI: InChI=1S/C11H15N2O8P.C3H7NO3/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;4-2(1-5)3(6)7/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);2,5H,1,4H2,(H,6,7)/t7-,8-,9-,11-;2-/m10/s1
• InChIKey: XTMZMMOCOGTFTJ-FFHQWVQZSA-N
• XLogP: -5.79
• TPSA: 254.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium (CID 157020844) is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium is NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.[NH3+][C@@H](CO)C(=O)O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium?

The InChIKey is XTMZMMOCOGTFTJ-FFHQWVQZSA-N. The full InChI is InChI=1S/C11H15N2O8P.C3H7NO3/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;4-2(1-5)3(6)7/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);2,5H,1,4H2,(H,6,7)/t7-,8-,9-,11-;2-/m10/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium?

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium has a molecular weight of 439.31 g/mol, XLogP of -5.79, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-hydroxyethyl]azanium is sourced from PubChem (CID 157020844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).