[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

C10H13FN2O7PS+ — CID 130469164

IUPAC[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCO[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1O[P+](=O)S
InChIInChI=1S/C10H12FN2O7PS/c1-18-10(4-14)7(20-21(17)22)6(11)8(19-10)13-3-2-5(15)12-9(13)16/h2-3,6-8,14H,4H2,1H3,(H-,12,15,16,17,22)/p+1/t6?,7?,8-,10-/m1/s1
InChIKeyKCQHGCPMRNNDFH-CJXRSZHYSA-O
MW355.26 g/mol
LogP-0.29
Rot. Bonds5

About [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 130469164) has the molecular formula C10H13FN2O7PS+ and a molecular weight of 355.26 g/mol. Its IUPAC name is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID130469164
Molecular FormulaC10H13FN2O7PS+
Molecular Weight355.26 g/mol
Exact Mass355.02
IUPAC Name[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCO[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1O[P+](=O)S
InChIInChI=1S/C10H12FN2O7PS/c1-18-10(4-14)7(20-21(17)22)6(11)8(19-10)13-3-2-5(15)12-9(13)16/h2-3,6-8,14H,4H2,1H3,(H-,12,15,16,17,22)/p+1/t6?,7?,8-,10-/m1/s1
InChIKeyKCQHGCPMRNNDFH-CJXRSZHYSA-O
XLogP-0.29
TPSA119.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5R)-5-ethoxy-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118191352
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54381271
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294310
[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 54592082
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
[(2R,3R,4R,5S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 175677936
methyl 2-[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-difluorooxolan-2-yl]acetate
CID 11130019

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 130469164) is [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is CO[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)C(F)C1O[P+](=O)S.
What is the InChIKey of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is KCQHGCPMRNNDFH-CJXRSZHYSA-O. The full InChI is InChI=1S/C10H12FN2O7PS/c1-18-10(4-14)7(20-21(17)22)6(11)8(19-10)13-3-2-5(15)12-9(13)16/h2-3,6-8,14H,4H2,1H3,(H-,12,15,16,17,22)/p+1/t6?,7?,8-,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 355.26 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 130469164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).