acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

C24H32N4O14P+ — CID 161247020

About acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate

acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (PubChem CID 161247020) has the molecular formula C24H32N4O14P+ and a molecular weight of 631.51 g/mol. Its IUPAC name is acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

Molecular Properties

• Compound Name: acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• PubChem CID: 161247020
• Molecular Formula: C24H32N4O14P+
• Molecular Weight: 631.51 g/mol
• Exact Mass: 631.16
• IUPAC Name: acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
• SMILES: CC(=O)O.NC(=O)c1ccc[n+]([C@@H]2OC(COP(=O)([O-])OCC3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
• InChI: InChI=1S/C22H27N4O12P.C2H4O2/c23-19(31)11-3-1-5-25(7-11)21-17(29)15(27)13(37-21)9-35-39(33,34)36-10-14-16(28)18(30)22(38-14)26-6-2-4-12(8-26)20(24)32;1-2(3)4/h1-8,13-18,21-22,27-30H,9-10H2,(H3-2,23,24,31,32,33,34);1H3,(H,3,4)/p+1/t13?,14?,15-,16-,17-,18-,21-,22-;/m1./s1
• InChIKey: NYOQCHOCGZHDKG-DNLQXHPJSA-O
• XLogP: -4.01
• TPSA: 289.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	7
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 acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate?

The IUPAC name of acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate (CID 161247020) is acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate.

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

The canonical SMILES for acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is CC(=O)O.NC(=O)c1ccc[n+]([C@@H]2OC(COP(=O)([O-])OCC3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1.

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

The InChIKey is NYOQCHOCGZHDKG-DNLQXHPJSA-O. The full InChI is InChI=1S/C22H27N4O12P.C2H4O2/c23-19(31)11-3-1-5-25(7-11)21-17(29)15(27)13(37-21)9-35-39(33,34)36-10-14-16(28)18(30)22(38-14)26-6-2-4-12(8-26)20(24)32;1-2(3)4/h1-8,13-18,21-22,27-30H,9-10H2,(H3-2,23,24,31,32,33,34);1H3,(H,3,4)/p+1/t13?,14?,15-,16-,17-,18-,21-,22-;/m1./s1.

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

acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate has a molecular weight of 631.51 g/mol, XLogP of -4.01, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate is sourced from PubChem (CID 161247020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).