[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

C12H15FN2O7P+ — CID 158956742

IUPAC[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESCc1cn([C@@H]2O[C@@]3(CO[P+](C)=O)CO[C@]2(F)[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN2O7P/c1-6-3-15(10(18)14-7(6)16)9-12(13)8(17)11(22-9,4-20-12)5-21-23(2)19/h3,8-9,17H,4-5H2,1-2H3/p+1/t8-,9-,11-,12-/m1/s1
InChIKeyDTHHVFFHUMHOPV-CNVPUSNMSA-O
MW349.23 g/mol
LogP-0.44
Rot. Bonds4

About [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (PubChem CID 158956742) has the molecular formula C12H15FN2O7P+ and a molecular weight of 349.23 g/mol. Its IUPAC name is [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
PubChem CID158956742
Molecular FormulaC12H15FN2O7P+
Molecular Weight349.23 g/mol
Exact Mass349.06
IUPAC Name[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESCc1cn([C@@H]2O[C@@]3(CO[P+](C)=O)CO[C@]2(F)[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H14FN2O7P/c1-6-3-15(10(18)14-7(6)16)9-12(13)8(17)11(22-9,4-20-12)5-21-23(2)19/h3,8-9,17H,4-5H2,1-2H3/p+1/t8-,9-,11-,12-/m1/s1
InChIKeyDTHHVFFHUMHOPV-CNVPUSNMSA-O
XLogP-0.44
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium with MolForge

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Related Compounds

1-[(1S,3R,7R)-1-(aminomethyl)-4-(3-bromophenyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 102589131
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 153434502
[(3R,5S)-4-fluoro-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 145106020
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158346563
1-(7,7-dimethyl-6,8-dioxaspiro[3.5]nonan-2-yl)-5-methylpyrimidine-2,4-dione
CID 638926
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 168886375
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The IUPAC name of [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (CID 158956742) is [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.
What is the SMILES notation for [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The canonical SMILES for [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is Cc1cn([C@@H]2O[C@@]3(CO[P+](C)=O)CO[C@]2(F)[C@@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The InChIKey is DTHHVFFHUMHOPV-CNVPUSNMSA-O. The full InChI is InChI=1S/C12H14FN2O7P/c1-6-3-15(10(18)14-7(6)16)9-12(13)8(17)11(22-9,4-20-12)5-21-23(2)19/h3,8-9,17H,4-5H2,1-2H3/p+1/t8-,9-,11-,12-/m1/s1.
What are the key properties of [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium has a molecular weight of 349.23 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 158956742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).