[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate

C11H15FN2O6S — CID 14828088

IUPAC[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
SMILESCc1cn(C2CC(F)C(COS(C)(=O)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN2O6S/c1-6-4-14(11(16)13-10(6)15)9-3-7(12)8(20-9)5-19-21(2,17)18/h4,7-9H,3,5H2,1-2H3,(H,13,15,16)
InChIKeyKIEUYYVPJIIRHO-UHFFFAOYSA-N
MW322.31 g/mol
LogP-0.55
Rot. Bonds4

About [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate

[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate (PubChem CID 14828088) has the molecular formula C11H15FN2O6S and a molecular weight of 322.31 g/mol. Its IUPAC name is [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
PubChem CID14828088
Molecular FormulaC11H15FN2O6S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate
SMILESCc1cn(C2CC(F)C(COS(C)(=O)=O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN2O6S/c1-6-4-14(11(16)13-10(6)15)9-3-7(12)8(20-9)5-19-21(2,17)18/h4,7-9H,3,5H2,1-2H3,(H,13,15,16)
InChIKeyKIEUYYVPJIIRHO-UHFFFAOYSA-N
XLogP-0.55
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
1-[(2R,4S)-4-fluoro-5-(sulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90996877
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[(4S,5S)-4-fluoro-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174066539
ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 5274137
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S,5R)-5-[2,4-dioxo-5-(trideuteriomethyl)pyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
CID 71315470
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-iminocarbamate
CID 70791160
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate (CID 14828088) is [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate is Cc1cn(C2CC(F)C(COS(C)(=O)=O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate?
The InChIKey is KIEUYYVPJIIRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O6S/c1-6-4-14(11(16)13-10(6)15)9-3-7(12)8(20-9)5-19-21(2,17)18/h4,7-9H,3,5H2,1-2H3,(H,13,15,16).
What are the key properties of [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate?
[3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate has a molecular weight of 322.31 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 14828088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).