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

C11H12ClF3N2O6S — CID 54153321

IUPAC[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCc1cn([C@H]2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](CCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H12ClF3N2O6S/c1-5-4-17(10(19)16-9(5)18)8-2-6(7(3-12)22-8)23-24(20,21)11(13,14)15/h4,6-8H,2-3H2,1H3,(H,16,18,19)/t6-,7+,8+/m0/s1
InChIKeyOJHDRSYQWIKUSD-XLPZGREQSA-N
MW392.74 g/mol
LogP0.61
Rot. Bonds4

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

[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 54153321) has the molecular formula C11H12ClF3N2O6S and a molecular weight of 392.74 g/mol. Its IUPAC name is [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID54153321
Molecular FormulaC11H12ClF3N2O6S
Molecular Weight392.74 g/mol
Exact Mass392.01
IUPAC Name[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate
SMILESCc1cn([C@H]2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](CCl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H12ClF3N2O6S/c1-5-4-17(10(19)16-9(5)18)8-2-6(7(3-12)22-8)23-24(20,21)11(13,14)15/h4,6-8H,2-3H2,1H3,(H,16,18,19)/t6-,7+,8+/m0/s1
InChIKeyOJHDRSYQWIKUSD-XLPZGREQSA-N
XLogP0.61
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.74
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate (CID 54153321) is [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate is Cc1cn([C@H]2C[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](CCl)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is OJHDRSYQWIKUSD-XLPZGREQSA-N. The full InChI is InChI=1S/C11H12ClF3N2O6S/c1-5-4-17(10(19)16-9(5)18)8-2-6(7(3-12)22-8)23-24(20,21)11(13,14)15/h4,6-8H,2-3H2,1H3,(H,16,18,19)/t6-,7+,8+/m0/s1.
What are the key properties of [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate?
[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 392.74 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54153321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).