[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

C12H19FN2O10P2 — CID 118933205

IUPAC[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)O[C@@H]1[C@H](F)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19FN2O10P2/c1-6(2)26(18,19)25-10-9(13)7(5-23-27(20,21)22)24-11(10)15-4-3-8(16)14-12(15)17/h3-4,6-7,9-11H,5H2,1-2H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t7-,9-,10-,11-/m1/s1
InChIKeyZWXRGVBFVSTLFN-QCNRFFRDSA-N
MW432.23 g/mol
LogP-0.14
Rot. Bonds7

About [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid

[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 118933205) has the molecular formula C12H19FN2O10P2 and a molecular weight of 432.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID118933205
Molecular FormulaC12H19FN2O10P2
Molecular Weight432.23 g/mol
Exact Mass432.05
IUPAC Name[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCC(C)P(=O)(O)O[C@@H]1[C@H](F)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H19FN2O10P2/c1-6(2)26(18,19)25-10-9(13)7(5-23-27(20,21)22)24-11(10)15-4-3-8(16)14-12(15)17/h3-4,6-7,9-11H,5H2,1-2H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t7-,9-,10-,11-/m1/s1
InChIKeyZWXRGVBFVSTLFN-QCNRFFRDSA-N
XLogP-0.14
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 140911461
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methylselanyloxolan-2-yl]methyl dihydrogen phosphate
CID 137347892
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11654773

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid (CID 118933205) is [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is CC(C)P(=O)(O)O[C@@H]1[C@H](F)[C@@H](COP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is ZWXRGVBFVSTLFN-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H19FN2O10P2/c1-6(2)26(18,19)25-10-9(13)7(5-23-27(20,21)22)24-11(10)15-4-3-8(16)14-12(15)17/h3-4,6-7,9-11H,5H2,1-2H3,(H,18,19)(H,14,16,17)(H2,20,21,22)/t7-,9-,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid?
[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 432.23 g/mol, XLogP of -0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 118933205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).