[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate

C21H27F3N2O11S — CID 129315241

About [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate (PubChem CID 129315241) has the molecular formula C21H27F3N2O11S and a molecular weight of 572.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate
• PubChem CID: 129315241
• Molecular Formula: C21H27F3N2O11S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.13
• IUPAC Name: [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate
• SMILES: CCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H26N2O8.CHF3O3S/c1-4-14(23)27-11-13-17(29-15(24)5-2)18(30-16(25)6-3)20(28-13)22-9-7-8-12(10-22)19(21)26;2-1(3,4)8(5,6)7/h7-10,13,17-18,20H,4-6,11H2,1-3H3,(H-,21,26);(H,5,6,7)/t13-,17-,18-,20-;/m1./s1
• InChIKey: GFMVPTUYOJJZQL-GSHYPCMZSA-N
• XLogP: 0.62
• TPSA: 192.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate?

The IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate (CID 129315241) is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate is CCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate?

The InChIKey is GFMVPTUYOJJZQL-GSHYPCMZSA-N. The full InChI is InChI=1S/C20H26N2O8.CHF3O3S/c1-4-14(23)27-11-13-17(29-15(24)5-2)18(30-16(25)6-3)20(28-13)22-9-7-8-12(10-22)19(21)26;2-1(3,4)8(5,6)7/h7-10,13,17-18,20H,4-6,11H2,1-3H3,(H-,21,26);(H,5,6,7)/t13-,17-,18-,20-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate?

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate has a molecular weight of 572.51 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate;trifluoromethanesulfonate is sourced from PubChem (CID 129315241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).