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

C22H27N4O10P — CID 170650207

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

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 170650207) has the molecular formula C22H27N4O10P and a molecular weight of 538.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-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;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
• PubChem CID: 170650207
• Molecular Formula: C22H27N4O10P
• Molecular Weight: 538.45 g/mol
• Exact Mass: 538.15
• IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-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(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C11H15N2O8P.C11H12N2O2/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);1-4,6,9,13H,5,12H2,(H,14,15)/t7-,8-,9-,11-;/m1./s1
• InChIKey: MMPGUCJJCCSOSE-IVOJBTPCSA-N
• XLogP: -3.06
• TPSA: 249.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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;[1-carboxy-2-(1H-indol-3-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;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium (CID 170650207) is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-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;[1-carboxy-2-(1H-indol-3-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;[1-carboxy-2-(1H-indol-3-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(Cc1c[nH]c2ccccc12)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;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium?

The InChIKey is MMPGUCJJCCSOSE-IVOJBTPCSA-N. The full InChI is InChI=1S/C11H15N2O8P.C11H12N2O2/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19);1-4,6,9,13H,5,12H2,(H,14,15)/t7-,8-,9-,11-;/m1./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;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium?

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 538.45 g/mol, XLogP of -3.06, 8 rotatable bonds, 6 hydrogen bond donors, and 9 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;[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 170650207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).