[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H13FNO9P — CID 168800537

IUPAC[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC(=O)C([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C10H13FNO9P/c11-4-1-3(9(15)12-10(4)16)8-7(14)6(13)5(21-8)2-20-22(17,18)19/h1,3,5-8,13-14H,2H2,(H,12,15,16)(H2,17,18,19)/t3?,5-,6-,7-,8+/m1/s1
InChIKeyWOVGIUYZUXSPHK-LNAOMTCKSA-N
MW341.18 g/mol
LogP-2.29
Rot. Bonds4

About [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 168800537) has the molecular formula C10H13FNO9P and a molecular weight of 341.18 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID168800537
Molecular FormulaC10H13FNO9P
Molecular Weight341.18 g/mol
Exact Mass341.03
IUPAC Name[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC(=O)C([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=C1F
InChIInChI=1S/C10H13FNO9P/c11-4-1-3(9(15)12-10(4)16)8-7(14)6(13)5(21-8)2-20-22(17,18)19/h1,3,5-8,13-14H,2H2,(H,12,15,16)(H2,17,18,19)/t3?,5-,6-,7-,8+/m1/s1
InChIKeyWOVGIUYZUXSPHK-LNAOMTCKSA-N
XLogP-2.29
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
CID 3008470
2-[[5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
CID 21149038
trisodium;[[[5-(2,6-dioxo-5H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 170920540
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
CID 163774685
CID 163774685
CID 131865245
CID 131865245
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
2-[[[(2R,5S)-3,4-dihydroxy-5-(6-imino-2-oxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 147471562
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
[(2R,3S,4S)-3,4,5-trihydroxy-5-(phosphonooxy(113C)methyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 139025284

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 168800537) is [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C1NC(=O)C([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=C1F.
What is the InChIKey of [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WOVGIUYZUXSPHK-LNAOMTCKSA-N. The full InChI is InChI=1S/C10H13FNO9P/c11-4-1-3(9(15)12-10(4)16)8-7(14)6(13)5(21-8)2-20-22(17,18)19/h1,3,5-8,13-14H,2H2,(H,12,15,16)(H2,17,18,19)/t3?,5-,6-,7-,8+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 341.18 g/mol, XLogP of -2.29, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 168800537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).