[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid

C9H10F3N2O7P — CID 175676207

IUPAC[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)C2(F)F)cc1F
InChIInChI=1S/C9H10F3N2O7P/c10-3-1-14(8(17)13-6(3)16)7-9(11,12)5(15)4(21-7)2-22(18,19)20/h1,4-5,7,15H,2H2,(H,13,16,17)(H2,18,19,20)/t4-,5-,7-/m1/s1
InChIKeyZKQIKLZYEIMIBO-WYDQCIBASA-N
MW346.15 g/mol
LogP-1.25
Rot. Bonds3

About [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid

[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid (PubChem CID 175676207) has the molecular formula C9H10F3N2O7P and a molecular weight of 346.15 g/mol. Its IUPAC name is [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
PubChem CID175676207
Molecular FormulaC9H10F3N2O7P
Molecular Weight346.15 g/mol
Exact Mass346.02
IUPAC Name[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)C2(F)F)cc1F
InChIInChI=1S/C9H10F3N2O7P/c10-3-1-14(8(17)13-6(3)16)7-9(11,12)5(15)4(21-7)2-22(18,19)20/h1,4-5,7,15H,2H2,(H,13,16,17)(H2,18,19,20)/t4-,5-,7-/m1/s1
InChIKeyZKQIKLZYEIMIBO-WYDQCIBASA-N
XLogP-1.25
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175676209
5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 121487405
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
[(2S,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 18667133
[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
CID 162744420
1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 145393264

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The IUPAC name of [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid (CID 175676207) is [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid.
What is the SMILES notation for [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The canonical SMILES for [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid is O=c1[nH]c(=O)n([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)C2(F)F)cc1F.
What is the InChIKey of [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
The InChIKey is ZKQIKLZYEIMIBO-WYDQCIBASA-N. The full InChI is InChI=1S/C9H10F3N2O7P/c10-3-1-14(8(17)13-6(3)16)7-9(11,12)5(15)4(21-7)2-22(18,19)20/h1,4-5,7,15H,2H2,(H,13,16,17)(H2,18,19,20)/t4-,5-,7-/m1/s1.
What are the key properties of [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid?
[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid has a molecular weight of 346.15 g/mol, XLogP of -1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid is sourced from PubChem (CID 175676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).