[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

C23H25N2O8P — CID 158181733

IUPAC[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
SMILESC=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)CO[C@@H]1C2OP(C)(=O)O
InChIInChI=1S/C23H25N2O8P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29)/t18-,19?,21-,23-/m1/s1
InChIKeyVTFASCQHNXKZSJ-BHAPBFLFSA-N
MW488.43 g/mol
LogP1.74
Rot. Bonds6

About [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid

[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (PubChem CID 158181733) has the molecular formula C23H25N2O8P and a molecular weight of 488.43 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
PubChem CID158181733
Molecular FormulaC23H25N2O8P
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC Name[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
SMILESC=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)CO[C@@H]1C2OP(C)(=O)O
InChIInChI=1S/C23H25N2O8P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29)/t18-,19?,21-,23-/m1/s1
InChIKeyVTFASCQHNXKZSJ-BHAPBFLFSA-N
XLogP1.74
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,7S)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate;[(1R,3R,7S)-3-[5-[3-[(2,4-dinitrobenzoyl)amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 158181735
[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl benzoate;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 158339466
[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
[(1S,4S,7S)-1-(hydroxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 166851331
[(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
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394
1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 88542485
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
[(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
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The IUPAC name of [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid (CID 158181733) is [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The canonical SMILES for [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is C=C1NC(=O)C(C#CCOC(=O)c2ccccc2)=CN1[C@@H]1O[C@]2(CC)CO[C@@H]1C2OP(C)(=O)O.
What is the InChIKey of [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
The InChIKey is VTFASCQHNXKZSJ-BHAPBFLFSA-N. The full InChI is InChI=1S/C23H25N2O8P/c1-4-23-14-31-18(19(23)33-34(3,28)29)21(32-23)25-13-17(20(26)24-15(25)2)11-8-12-30-22(27)16-9-6-5-7-10-16/h5-7,9-10,13,18-19,21H,2,4,12,14H2,1,3H3,(H,24,26)(H,28,29)/t18-,19?,21-,23-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid?
[(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid has a molecular weight of 488.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[5-(3-benzoyloxyprop-1-ynyl)-2-methylidene-4-oxopyrimidin-1-yl]-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 158181733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).