[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C58H75N5O16Si — CID 101011858

IUPAC[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCC(=O)NCc3cn([C@H]4C[C@H](OC5CCCCO5)[C@@H](COC(=O)C(C)(C)C)O4)c(=O)[nH]c3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H75N5O16Si/c1-56(2,3)53(67)74-33-43-42(77-48-18-14-15-29-72-48)30-47(76-43)63-32-36(51(66)61-55(63)69)31-59-46(65)35-73-50-49(79-80(9,10)57(4,5)6)44(78-52(50)62-28-27-45(64)60-54(62)68)34-75-58(37-16-12-11-13-17-37,38-19-23-40(70-7)24-20-38)39-21-25-41(71-8)26-22-39/h11-13,16-17,19-28,32,42-44,47-50,52H,14-15,18,29-31,33-35H2,1-10H3,(H,59,65)(H,60,64,68)(H,61,66,69)/t42-,43+,44+,47+,48?,49+,50+,52+/m0/s1
InChIKeyQWSOODVWKYCHQD-ZPQFEZEGSA-N
MW1126.34 g/mol
LogP6.19
Rot. Bonds21

About [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101011858) has the molecular formula C58H75N5O16Si and a molecular weight of 1126.34 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101011858
Molecular FormulaC58H75N5O16Si
Molecular Weight1126.34 g/mol
Exact Mass1125.50
IUPAC Name[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCC(=O)NCc3cn([C@H]4C[C@H](OC5CCCCO5)[C@@H](COC(=O)C(C)(C)C)O4)c(=O)[nH]c3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C58H75N5O16Si/c1-56(2,3)53(67)74-33-43-42(77-48-18-14-15-29-72-48)30-47(76-43)63-32-36(51(66)61-55(63)69)31-59-46(65)35-73-50-49(79-80(9,10)57(4,5)6)44(78-52(50)62-28-27-45(64)60-54(62)68)34-75-58(37-16-12-11-13-17-37,38-19-23-40(70-7)24-20-38)39-21-25-41(71-8)26-22-39/h11-13,16-17,19-28,32,42-44,47-50,52H,14-15,18,29-31,33-35H2,1-10H3,(H,59,65)(H,60,64,68)(H,61,66,69)/t42-,43+,44+,47+,48?,49+,50+,52+/m0/s1
InChIKeyQWSOODVWKYCHQD-ZPQFEZEGSA-N
XLogP6.19
TPSA248.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.34
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(oxan-2-yloxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 11734856
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 10652222
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10995850
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 14606957
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102452925
[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]methyl trifluoromethanesulfonate
CID 10930744
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
CID 11104713
[[(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
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] bis(2-cyanoethyl) phosphite
CID 10771781
methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate
CID 176888844
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 177418348

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 101011858) is [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCC(=O)NCc3cn([C@H]4C[C@H](OC5CCCCO5)[C@@H](COC(=O)C(C)(C)C)O4)c(=O)[nH]c3=O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is QWSOODVWKYCHQD-ZPQFEZEGSA-N. The full InChI is InChI=1S/C58H75N5O16Si/c1-56(2,3)53(67)74-33-43-42(77-48-18-14-15-29-72-48)30-47(76-43)63-32-36(51(66)61-55(63)69)31-59-46(65)35-73-50-49(79-80(9,10)57(4,5)6)44(78-52(50)62-28-27-45(64)60-54(62)68)34-75-58(37-16-12-11-13-17-37,38-19-23-40(70-7)24-20-38)39-21-25-41(71-8)26-22-39/h11-13,16-17,19-28,32,42-44,47-50,52H,14-15,18,29-31,33-35H2,1-10H3,(H,59,65)(H,60,64,68)(H,61,66,69)/t42-,43+,44+,47+,48?,49+,50+,52+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1126.34 g/mol, XLogP of 6.19, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-[[[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyacetyl]amino]methyl]-2,4-dioxopyrimidin-1-yl]-3-(oxan-2-yloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101011858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).