bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate

C34H34NO7P — CID 134933270

IUPACbis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate
SMILESC=COP(=O)(OC=C)O[C@H]1C[C@H](C2C=C(C)C(=O)NC2=O)O[C@@H]1CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34NO7P/c1-4-39-43(38,40-5-2)42-30-22-29(28-21-24(3)32(36)35-33(28)37)41-31(30)23-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h4-21,28-31H,1-2,22-23H2,3H3,(H,35,36,37)/t28?,29-,30+,31-/m1/s1
InChIKeyKBMFOYYVQGCNQF-XJMDHDFLSA-N
MW599.62 g/mol
LogP6.60
Rot. Bonds12

About bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate

bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate (PubChem CID 134933270) has the molecular formula C34H34NO7P and a molecular weight of 599.62 g/mol. Its IUPAC name is bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate.

Molecular Properties

Compound Namebis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate
PubChem CID134933270
Molecular FormulaC34H34NO7P
Molecular Weight599.62 g/mol
Exact Mass599.21
IUPAC Namebis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate
SMILESC=COP(=O)(OC=C)O[C@H]1C[C@H](C2C=C(C)C(=O)NC2=O)O[C@@H]1CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34NO7P/c1-4-39-43(38,40-5-2)42-30-22-29(28-21-24(3)32(36)35-33(28)37)41-31(30)23-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h4-21,28-31H,1-2,22-23H2,3H3,(H,35,36,37)/t28?,29-,30+,31-/m1/s1
InChIKeyKBMFOYYVQGCNQF-XJMDHDFLSA-N
XLogP6.60
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,5S)-4-amino-5-(methoxymethyl)oxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
CID 163695430
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 154351156
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 153437536
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10818462
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101452171
2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one
CID 136694667
bis(ethenyl) phenyl phosphate
CID 22119346
[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-prop-2-enoxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134976261
benzyl bis(ethenyl) phosphate
CID 141056267
3-[(2R,4S,5R)-5-[[benzotriazol-1-yloxy-[2-bromoethyl(methyl)amino]phosphoryl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-fluoro-3H-pyridine-2,6-dione
CID 90663258

Frequently Asked Questions

What is the IUPAC name of bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate?
The IUPAC name of bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate (CID 134933270) is bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate.
What is the SMILES notation for bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate?
The canonical SMILES for bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate is C=COP(=O)(OC=C)O[C@H]1C[C@H](C2C=C(C)C(=O)NC2=O)O[C@@H]1CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate?
The InChIKey is KBMFOYYVQGCNQF-XJMDHDFLSA-N. The full InChI is InChI=1S/C34H34NO7P/c1-4-39-43(38,40-5-2)42-30-22-29(28-21-24(3)32(36)35-33(28)37)41-31(30)23-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h4-21,28-31H,1-2,22-23H2,3H3,(H,35,36,37)/t28?,29-,30+,31-/m1/s1.
What are the key properties of bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate?
bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate has a molecular weight of 599.62 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethenyl) [(2R,3S,5R)-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)-2-(2,2,2-triphenylethyl)oxolan-3-yl] phosphate is sourced from PubChem (CID 134933270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).