[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate

C11H14NO8P — CID 166851331

IUPAC[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
SMILESO=c1ccccn1C1O[C@@]2(CO)CO[C@H]1[C@@H]2OP(=O)(O)O
InChIInChI=1S/C11H14NO8P/c13-5-11-6-18-8(9(11)20-21(15,16)17)10(19-11)12-4-2-1-3-7(12)14/h1-4,8-10,13H,5-6H2,(H2,15,16,17)/t8-,9-,10?,11-/m0/s1
InChIKeyHKYFOHWBMWBAFE-VKRYWUJJSA-N
MW319.21 g/mol
LogP-1.02
Rot. Bonds4

About [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate

[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate (PubChem CID 166851331) has the molecular formula C11H14NO8P and a molecular weight of 319.21 g/mol. Its IUPAC name is [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
PubChem CID166851331
Molecular FormulaC11H14NO8P
Molecular Weight319.21 g/mol
Exact Mass319.05
IUPAC Name[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
SMILESO=c1ccccn1C1O[C@@]2(CO)CO[C@H]1[C@@H]2OP(=O)(O)O
InChIInChI=1S/C11H14NO8P/c13-5-11-6-18-8(9(11)20-21(15,16)17)10(19-11)12-4-2-1-3-7(12)14/h1-4,8-10,13H,5-6H2,(H2,15,16,17)/t8-,9-,10?,11-/m0/s1
InChIKeyHKYFOHWBMWBAFE-VKRYWUJJSA-N
XLogP-1.02
TPSA127.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate
CID 169298736
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S,3R,4R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 23729557
1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one
CID 101211563
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
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
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
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
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The IUPAC name of [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate (CID 166851331) is [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The canonical SMILES for [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate is O=c1ccccn1C1O[C@@]2(CO)CO[C@H]1[C@@H]2OP(=O)(O)O.
What is the InChIKey of [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
The InChIKey is HKYFOHWBMWBAFE-VKRYWUJJSA-N. The full InChI is InChI=1S/C11H14NO8P/c13-5-11-6-18-8(9(11)20-21(15,16)17)10(19-11)12-4-2-1-3-7(12)14/h1-4,8-10,13H,5-6H2,(H2,15,16,17)/t8-,9-,10?,11-/m0/s1.
What are the key properties of [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate?
[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate has a molecular weight of 319.21 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate is sourced from PubChem (CID 166851331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).