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

C18H21F3N2O11S — CID 137359097

IUPAC[(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate
SMILESCC(=O)OC[C@@H]1OC[C@@H](OC(C)=O)[C@]1(OC(C)=O)[n+]1cccc(C(N)=O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20N2O8.CHF3O3S/c1-10(20)24-8-14-17(27-12(3)22,15(9-25-14)26-11(2)21)19-6-4-5-13(7-19)16(18)23;2-1(3,4)8(5,6)7/h4-7,14-15H,8-9H2,1-3H3,(H-,18,23);(H,5,6,7)/t14-,15+,17-;/m0./s1
InChIKeyLJTJWUGYYSGZBF-DYWLMRBWSA-N
MW530.43 g/mol
LogP-0.77
Rot. Bonds6

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

[(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate (PubChem CID 137359097) has the molecular formula C18H21F3N2O11S and a molecular weight of 530.43 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate
PubChem CID137359097
Molecular FormulaC18H21F3N2O11S
Molecular Weight530.43 g/mol
Exact Mass530.08
IUPAC Name[(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate
SMILESCC(=O)OC[C@@H]1OC[C@@H](OC(C)=O)[C@]1(OC(C)=O)[n+]1cccc(C(N)=O)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20N2O8.CHF3O3S/c1-10(20)24-8-14-17(27-12(3)22,15(9-25-14)26-11(2)21)19-6-4-5-13(7-19)16(18)23;2-1(3,4)8(5,6)7/h4-7,14-15H,8-9H2,1-3H3,(H-,18,23);(H,5,6,7)/t14-,15+,17-;/m0./s1
InChIKeyLJTJWUGYYSGZBF-DYWLMRBWSA-N
XLogP-0.77
TPSA192.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate?
The IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate (CID 137359097) is [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate is CC(=O)OC[C@@H]1OC[C@@H](OC(C)=O)[C@]1(OC(C)=O)[n+]1cccc(C(N)=O)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate?
The InChIKey is LJTJWUGYYSGZBF-DYWLMRBWSA-N. The full InChI is InChI=1S/C17H20N2O8.CHF3O3S/c1-10(20)24-8-14-17(27-12(3)22,15(9-25-14)26-11(2)21)19-6-4-5-13(7-19)16(18)23;2-1(3,4)8(5,6)7/h4-7,14-15H,8-9H2,1-3H3,(H-,18,23);(H,5,6,7)/t14-,15+,17-;/m0./s1.
What are the key properties of [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate?
[(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate has a molecular weight of 530.43 g/mol, XLogP of -0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-diacetyloxy-3-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl acetate;trifluoromethanesulfonate is sourced from PubChem (CID 137359097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).