[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate

C41H49N2O11P — CID 10629025

IUPAC[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC(=O)C(C)(C)C)C(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H49N2O11P/c1-26-24-43(38(47)42-35(26)44)34-23-32(53-55(48,37(46)40(5,6)7)54-36(45)39(2,3)4)33(52-34)25-51-41(27-13-11-10-12-14-27,28-15-19-30(49-8)20-16-28)29-17-21-31(50-9)22-18-29/h10-22,24,32-34H,23,25H2,1-9H3,(H,42,44,47)/t32-,33+,34+,55?/m0/s1
InChIKeyPWMFLLRHIISAQF-IJHLBXERSA-N
MW776.82 g/mol
LogP6.90
Rot. Bonds13

About [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate

[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate (PubChem CID 10629025) has the molecular formula C41H49N2O11P and a molecular weight of 776.82 g/mol. Its IUPAC name is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate
PubChem CID10629025
Molecular FormulaC41H49N2O11P
Molecular Weight776.82 g/mol
Exact Mass776.31
IUPAC Name[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC(=O)C(C)(C)C)C(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H49N2O11P/c1-26-24-43(38(47)42-35(26)44)34-23-32(53-55(48,37(46)40(5,6)7)54-36(45)39(2,3)4)33(52-34)25-51-41(27-13-11-10-12-14-27,28-15-19-30(49-8)20-16-28)29-17-21-31(50-9)22-18-29/h10-22,24,32-34H,23,25H2,1-9H3,(H,42,44,47)/t32-,33+,34+,55?/m0/s1
InChIKeyPWMFLLRHIISAQF-IJHLBXERSA-N
XLogP6.90
TPSA161.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
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
[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate
CID 10628587
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-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100
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
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10975060

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate?
The IUPAC name of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate (CID 10629025) is [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(OC(=O)C(C)(C)C)C(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate?
The InChIKey is PWMFLLRHIISAQF-IJHLBXERSA-N. The full InChI is InChI=1S/C41H49N2O11P/c1-26-24-43(38(47)42-35(26)44)34-23-32(53-55(48,37(46)40(5,6)7)54-36(45)39(2,3)4)33(52-34)25-51-41(27-13-11-10-12-14-27,28-15-19-30(49-8)20-16-28)29-17-21-31(50-9)22-18-29/h10-22,24,32-34H,23,25H2,1-9H3,(H,42,44,47)/t32-,33+,34+,55?/m0/s1.
What are the key properties of [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate?
[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate has a molecular weight of 776.82 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2,2-dimethylpropanoyl)phosphoryl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10629025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).