[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

C13H14F6N2O10S2 — CID 169068547

IUPAC[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCO[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O10S2/c1-28-7-4-9(21-3-2-8(22)20-10(21)23)31-11(7,5-29-32(24,25)12(14,15)16)6-30-33(26,27)13(17,18)19/h2-3,7,9H,4-6H2,1H3,(H,20,22,23)/t7-,9+/m0/s1
InChIKeyPBXJMZQSZOORCW-IONNQARKSA-N
MW536.38 g/mol
LogP-0.06
Rot. Bonds8

About [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 169068547) has the molecular formula C13H14F6N2O10S2 and a molecular weight of 536.38 g/mol. Its IUPAC name is [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID169068547
Molecular FormulaC13H14F6N2O10S2
Molecular Weight536.38 g/mol
Exact Mass536.00
IUPAC Name[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESCO[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N2O10S2/c1-28-7-4-9(21-3-2-8(22)20-10(21)23)31-11(7,5-29-32(24,25)12(14,15)16)6-30-33(26,27)13(17,18)19/h2-3,7,9H,4-6H2,1H3,(H,20,22,23)/t7-,9+/m0/s1
InChIKeyPBXJMZQSZOORCW-IONNQARKSA-N
XLogP-0.06
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S)-5,5-bis(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 169068397
1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783
[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068205
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54381271
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 57081332
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 89154910
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 67875653
1-[(2R,3R,5R)-5-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 137381041
1-[(2R,4S,5R)-5-(azidomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54139213
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (CID 169068547) is [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is CO[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is PBXJMZQSZOORCW-IONNQARKSA-N. The full InChI is InChI=1S/C13H14F6N2O10S2/c1-28-7-4-9(21-3-2-8(22)20-10(21)23)31-11(7,5-29-32(24,25)12(14,15)16)6-30-33(26,27)13(17,18)19/h2-3,7,9H,4-6H2,1H3,(H,20,22,23)/t7-,9+/m0/s1.
What are the key properties of [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 536.38 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 169068547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).