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

C17H24N5O10P — CID 156789251

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

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium (PubChem CID 156789251) has the molecular formula C17H24N5O10P and a molecular weight of 489.38 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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]azanium
• PubChem CID: 156789251
• Molecular Formula: C17H24N5O10P
• Molecular Weight: 489.38 g/mol
• Exact Mass: 489.13
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]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](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C11H15N2O8P.C6H9N3O2/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;7-5(6(10)11)1-4-2-8-3-9-4/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t7-,8-,9-,11-;5-/m10/s1
• InChIKey: JMBSQCFODQJJQJ-CRPGASERSA-N
• XLogP: -4.82
• TPSA: 262.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	-4.82
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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]azanium (CID 156789251) is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]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-(1H-imidazol-5-yl)ethyl]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](Cc1cnc[nH]1)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-(1H-imidazol-5-yl)ethyl]azanium?

The InChIKey is JMBSQCFODQJJQJ-CRPGASERSA-N. The full InChI is InChI=1S/C11H15N2O8P.C6H9N3O2/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;7-5(6(10)11)1-4-2-8-3-9-4/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t7-,8-,9-,11-;5-/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-(1H-imidazol-5-yl)ethyl]azanium?

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium has a molecular weight of 489.38 g/mol, XLogP of -4.82, 8 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-(1H-imidazol-5-yl)ethyl]azanium is sourced from PubChem (CID 156789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).