1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate

C80H140N3O14PS — CID 140922604

IUPAC1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
SMILES[C-]#[N+]CCOP(=S)(OCCOC(=O)CCC(=O)OCc1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C80H140N3O14PS/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-89-72-63-70(67-93-77(86)55-54-76(85)91-61-62-95-98(99,94-60-56-81-5)96-68-74-71(84)65-75(97-74)83-66-69(4)79(87)82-80(83)88)64-73(90-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)78(72)92-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h63-64,66,71,74-75,84H,6-62,65,67-68H2,1-4H3,(H,82,87,88)/t71?,74-,75-,98?/m1/s1
InChIKeyOWSIXEHMAKEMKA-HTIKSKMFSA-N
MW1431.05 g/mol
LogP21.67
Rot. Bonds70

About 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate

1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate (PubChem CID 140922604) has the molecular formula C80H140N3O14PS and a molecular weight of 1431.05 g/mol. Its IUPAC name is 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
PubChem CID140922604
Molecular FormulaC80H140N3O14PS
Molecular Weight1431.05 g/mol
Exact Mass1429.98
IUPAC Name1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
SMILES[C-]#[N+]CCOP(=S)(OCCOC(=O)CCC(=O)OCc1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C80H140N3O14PS/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-89-72-63-70(67-93-77(86)55-54-76(85)91-61-62-95-98(99,94-60-56-81-5)96-68-74-71(84)65-75(97-74)83-66-69(4)79(87)82-80(83)88)64-73(90-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)78(72)92-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h63-64,66,71,74-75,84H,6-62,65,67-68H2,1-4H3,(H,82,87,88)/t71?,74-,75-,98?/m1/s1
InChIKeyOWSIXEHMAKEMKA-HTIKSKMFSA-N
XLogP21.67
TPSA196.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds70
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.05
LogP ≤ 521.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate with MolForge

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Related Compounds

4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
CID 159480245
(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 162092364
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
CID 156662957
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[(2R,3S,5R)-5-[5-(dodecoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122193731
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?
The IUPAC name of 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate (CID 140922604) is 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?
The canonical SMILES for 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate is [C-]#[N+]CCOP(=S)(OCCOC(=O)CCC(=O)OCc1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O.
What is the InChIKey of 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?
The InChIKey is OWSIXEHMAKEMKA-HTIKSKMFSA-N. The full InChI is InChI=1S/C80H140N3O14PS/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-89-72-63-70(67-93-77(86)55-54-76(85)91-61-62-95-98(99,94-60-56-81-5)96-68-74-71(84)65-75(97-74)83-66-69(4)79(87)82-80(83)88)64-73(90-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)78(72)92-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h63-64,66,71,74-75,84H,6-62,65,67-68H2,1-4H3,(H,82,87,88)/t71?,74-,75-,98?/m1/s1.
What are the key properties of 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?
1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate has a molecular weight of 1431.05 g/mol, XLogP of 21.67, 70 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxyethyl] 4-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 140922604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).