[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate

C13H18NO8P — CID 130368081

IUPAC[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
SMILESCOC[C@@]12CO[C@@H]([C@H](n3ccccc3=O)O1)[C@@H]2OP(=O)(O)OC
InChIInChI=1S/C13H18NO8P/c1-18-7-13-8-20-10(11(13)22-23(16,17)19-2)12(21-13)14-6-4-3-5-9(14)15/h3-6,10-12H,7-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+/m1/s1
InChIKeyGVLUXOMYRZRBAC-XQHKEYJVSA-N
MW347.26 g/mol
LogP0.29
Rot. Bonds6

About [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate

[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate (PubChem CID 130368081) has the molecular formula C13H18NO8P and a molecular weight of 347.26 g/mol. Its IUPAC name is [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
PubChem CID130368081
Molecular FormulaC13H18NO8P
Molecular Weight347.26 g/mol
Exact Mass347.08
IUPAC Name[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
SMILESCOC[C@@]12CO[C@@H]([C@H](n3ccccc3=O)O1)[C@@H]2OP(=O)(O)OC
InChIInChI=1S/C13H18NO8P/c1-18-7-13-8-20-10(11(13)22-23(16,17)19-2)12(21-13)14-6-4-3-5-9(14)15/h3-6,10-12H,7-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+/m1/s1
InChIKeyGVLUXOMYRZRBAC-XQHKEYJVSA-N
XLogP0.29
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate
CID 169298736
[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 166851331
N-[(1S,3R,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid;[(5R,7S,8S)-5-(methoxymethyl)-7-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate;[(1S,3R,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate;[(1S,3R,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
CID 159549493
[(1S,7R)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.2]octan-7-yl] methyl hydrogen phosphate
CID 140824497
methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid
CID 118667960
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 157309157
[(3R,4S)-4-(methoxymethyl)-4-[1-(2-oxo-1-pyridinyl)ethoxy]oxolan-3-yl] methyl hydrogen phosphate
CID 155609314
5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 123503748
N-[(4S,7R)-3-(2,4-dioxo-1-pyridinyl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]-methoxyphosphonamidic acid
CID 166512104
CID 159070076
CID 159070076
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 140600125

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate?
The IUPAC name of [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate (CID 130368081) is [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate?
The canonical SMILES for [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate is COC[C@@]12CO[C@@H]([C@H](n3ccccc3=O)O1)[C@@H]2OP(=O)(O)OC.
What is the InChIKey of [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate?
The InChIKey is GVLUXOMYRZRBAC-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H18NO8P/c1-18-7-13-8-20-10(11(13)22-23(16,17)19-2)12(21-13)14-6-4-3-5-9(14)15/h3-6,10-12H,7-8H2,1-2H3,(H,16,17)/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate?
[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate has a molecular weight of 347.26 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate is sourced from PubChem (CID 130368081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).