[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate

C61H68N4O12Si — CID 10441170

IUPAC[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCC[C@H]3C[C@H](n4cc(C)c(=O)n(COCc5ccccc5)c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C61H68N4O12Si/c1-43-36-62(59(69)64(55(43)66)41-71-38-45-22-11-6-12-23-45)53-34-48(52(75-53)40-74-78(61(3,4)5,49-29-17-9-18-30-49)50-31-19-10-20-32-50)28-21-33-73-58-51(76-57(68)47-26-15-8-16-27-47)35-54(77-58)63-37-44(2)56(67)65(60(63)70)42-72-39-46-24-13-7-14-25-46/h6-20,22-27,29-32,36-37,48,51-54,58H,21,28,33-35,38-42H2,1-5H3/t48-,51-,52+,53+,54+,58-/m0/s1
InChIKeyDWFLGAFKBAQOQN-ACEWSEMJSA-N
MW1077.32 g/mol
LogP7.75
Rot. Bonds22

About [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate

[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate (PubChem CID 10441170) has the molecular formula C61H68N4O12Si and a molecular weight of 1077.32 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
PubChem CID10441170
Molecular FormulaC61H68N4O12Si
Molecular Weight1077.32 g/mol
Exact Mass1076.46
IUPAC Name[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCC[C@H]3C[C@H](n4cc(C)c(=O)n(COCc5ccccc5)c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C61H68N4O12Si/c1-43-36-62(59(69)64(55(43)66)41-71-38-45-22-11-6-12-23-45)53-34-48(52(75-53)40-74-78(61(3,4)5,49-29-17-9-18-30-49)50-31-19-10-20-32-50)28-21-33-73-58-51(76-57(68)47-26-15-8-16-27-47)35-54(77-58)63-37-44(2)56(67)65(60(63)70)42-72-39-46-24-13-7-14-25-46/h6-20,22-27,29-32,36-37,48,51-54,58H,21,28,33-35,38-42H2,1-5H3/t48-,51-,52+,53+,54+,58-/m0/s1
InChIKeyDWFLGAFKBAQOQN-ACEWSEMJSA-N
XLogP7.75
TPSA169.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.32
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10930571
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(5R)-1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)-1,3-diazinan-5-yl]methyl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 135032514
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate (CID 10441170) is [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCC[C@H]3C[C@H](n4cc(C)c(=O)n(COCc5ccccc5)c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The InChIKey is DWFLGAFKBAQOQN-ACEWSEMJSA-N. The full InChI is InChI=1S/C61H68N4O12Si/c1-43-36-62(59(69)64(55(43)66)41-71-38-45-22-11-6-12-23-45)53-34-48(52(75-53)40-74-78(61(3,4)5,49-29-17-9-18-30-49)50-31-19-10-20-32-50)28-21-33-73-58-51(76-57(68)47-26-15-8-16-27-47)35-54(77-58)63-37-44(2)56(67)65(60(63)70)42-72-39-46-24-13-7-14-25-46/h6-20,22-27,29-32,36-37,48,51-54,58H,21,28,33-35,38-42H2,1-5H3/t48-,51-,52+,53+,54+,58-/m0/s1.
What are the key properties of [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
[(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate has a molecular weight of 1077.32 g/mol, XLogP of 7.75, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 10441170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).