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

C14H20NO8P — CID 169298736

IUPAC[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate
SMILESCOC[C@@]12COC(C(n3ccccc3=O)O1)[C@H]2COP(=O)(O)OC
InChIInChI=1S/C14H20NO8P/c1-19-8-14-9-21-12(10(14)7-22-24(17,18)20-2)13(23-14)15-6-4-3-5-11(15)16/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10-,12?,13?,14+/m1/s1
InChIKeyDTAQXAIJDSVNHH-OFVDZJKFSA-N
MW361.29 g/mol
LogP0.54
Rot. Bonds7

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

[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate (PubChem CID 169298736) has the molecular formula C14H20NO8P and a molecular weight of 361.29 g/mol. Its IUPAC name is [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate
PubChem CID169298736
Molecular FormulaC14H20NO8P
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate
SMILESCOC[C@@]12COC(C(n3ccccc3=O)O1)[C@H]2COP(=O)(O)OC
InChIInChI=1S/C14H20NO8P/c1-19-8-14-9-21-12(10(14)7-22-24(17,18)20-2)13(23-14)15-6-4-3-5-11(15)16/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10-,12?,13?,14+/m1/s1
InChIKeyDTAQXAIJDSVNHH-OFVDZJKFSA-N
XLogP0.54
TPSA105.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate (CID 169298736) is [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate is COC[C@@]12COC(C(n3ccccc3=O)O1)[C@H]2COP(=O)(O)OC.
What is the InChIKey of [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate?
The InChIKey is DTAQXAIJDSVNHH-OFVDZJKFSA-N. The full InChI is InChI=1S/C14H20NO8P/c1-19-8-14-9-21-12(10(14)7-22-24(17,18)20-2)13(23-14)15-6-4-3-5-11(15)16/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10-,12?,13?,14+/m1/s1.
What are the key properties of [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate?
[(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate has a molecular weight of 361.29 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 169298736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).