[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate

C18H21F3N2O11S — CID 11421209

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate (PubChem CID 11421209) has the molecular formula C18H21F3N2O11S and a molecular weight of 530.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate
• PubChem CID: 11421209
• Molecular Formula: C18H21F3N2O11S
• Molecular Weight: 530.43 g/mol
• Exact Mass: 530.08
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate
• SMILES: CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C17H20N2O8.CHF3O3S/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23;2-1(3,4)8(5,6)7/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);(H,5,6,7)/t13-,14-,15-,17-;/m1./s1
• InChIKey: KPYLXMIZAPTWDZ-DMHJLRFJSA-N
• XLogP: -0.55
• TPSA: 192.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	-0.55
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)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate (CID 11421209) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate.

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

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

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

The InChIKey is KPYLXMIZAPTWDZ-DMHJLRFJSA-N. The full InChI is InChI=1S/C17H20N2O8.CHF3O3S/c1-9(20)24-8-13-14(25-10(2)21)15(26-11(3)22)17(27-13)19-6-4-5-12(7-19)16(18)23;2-1(3,4)8(5,6)7/h4-7,13-15,17H,8H2,1-3H3,(H-,18,23);(H,5,6,7)/t13-,14-,15-,17-;/m1./s1.

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate has a molecular weight of 530.43 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate is sourced from PubChem (CID 11421209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).