[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate

C21H27F3N2O14S — CID 118561910

About [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate (PubChem CID 118561910) has the molecular formula C21H27F3N2O14S and a molecular weight of 620.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate
• PubChem CID: 118561910
• Molecular Formula: C21H27F3N2O14S
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.11
• IUPAC Name: [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate
• SMILES: CCOC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)OCC)[C@@H]1OC(=O)OCC.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H26N2O11.CHF3O3S/c1-4-27-18(24)30-11-13-14(32-19(25)28-5-2)15(33-20(26)29-6-3)17(31-13)22-9-7-8-12(10-22)16(21)23;2-1(3,4)8(5,6)7/h7-10,13-15,17H,4-6,11H2,1-3H3,(H-,21,23);(H,5,6,7)/t13-,14-,15-,17-;/m1./s1
• InChIKey: JQSZNEUNHIHAJB-DMHJLRFJSA-N
• XLogP: 1.28
• TPSA: 219.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate?

The IUPAC name of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate (CID 118561910) is [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate is CCOC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(=O)OCC)[C@@H]1OC(=O)OCC.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-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate?

The InChIKey is JQSZNEUNHIHAJB-DMHJLRFJSA-N. The full InChI is InChI=1S/C20H26N2O11.CHF3O3S/c1-4-27-18(24)30-11-13-14(32-19(25)28-5-2)15(33-20(26)29-6-3)17(31-13)22-9-7-8-12(10-22)16(21)23;2-1(3,4)8(5,6)7/h7-10,13-15,17H,4-6,11H2,1-3H3,(H-,21,23);(H,5,6,7)/t13-,14-,15-,17-;/m1./s1.

What are the key properties of [(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate?

[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate has a molecular weight of 620.51 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 14 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-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate;trifluoromethanesulfonate is sourced from PubChem (CID 118561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).