1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

C50H61F4N5O11Si — CID 170586973

IUPAC1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)CC(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H61F4N5O11Si/c1-48(2,3)71(7,8)70-42-37(68-45(43(42)66-6)59-27-24-40(61)56-47(59)63)28-57(30-49(52,53)54)25-22-36-38(69-44(41(36)51)58-26-23-39(60)55-46(58)62)29-67-50(31-12-10-9-11-13-31,32-14-18-34(64-4)19-15-32)33-16-20-35(65-5)21-17-33/h9-21,23-24,26-27,36-38,41-45H,22,25,28-30H2,1-8H3,(H,55,60,62)(H,56,61,63)/t36-,37-,38-,41-,42-,43-,44-,45-/m1/s1
InChIKeyQZJJOLYSALOCCG-GTAPWCCCSA-N
MW1012.14 g/mol
LogP6.52
Rot. Bonds19

About 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 170586973) has the molecular formula C50H61F4N5O11Si and a molecular weight of 1012.14 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID170586973
Molecular FormulaC50H61F4N5O11Si
Molecular Weight1012.14 g/mol
Exact Mass1011.41
IUPAC Name1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)CC(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H61F4N5O11Si/c1-48(2,3)71(7,8)70-42-37(68-45(43(42)66-6)59-27-24-40(61)56-47(59)63)28-57(30-49(52,53)54)25-22-36-38(69-44(41(36)51)58-26-23-39(60)55-46(58)62)29-67-50(31-12-10-9-11-13-31,32-14-18-34(64-4)19-15-32)33-16-20-35(65-5)21-17-33/h9-21,23-24,26-27,36-38,41-45H,22,25,28-30H2,1-8H3,(H,55,60,62)(H,56,61,63)/t36-,37-,38-,41-,42-,43-,44-,45-/m1/s1
InChIKeyQZJJOLYSALOCCG-GTAPWCCCSA-N
XLogP6.52
TPSA177.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.14
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethylamino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 170586994
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
1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-methylamino]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 170333816
[(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
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,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 10652222
[(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,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
[(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
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 56945573
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 170586973) is 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@H]2CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2O[Si](C)(C)C(C)(C)C)CC(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QZJJOLYSALOCCG-GTAPWCCCSA-N. The full InChI is InChI=1S/C50H61F4N5O11Si/c1-48(2,3)71(7,8)70-42-37(68-45(43(42)66-6)59-27-24-40(61)56-47(59)63)28-57(30-49(52,53)54)25-22-36-38(69-44(41(36)51)58-26-23-39(60)55-46(58)62)29-67-50(31-12-10-9-11-13-31,32-14-18-34(64-4)19-15-32)33-16-20-35(65-5)21-17-33/h9-21,23-24,26-27,36-38,41-45H,22,25,28-30H2,1-8H3,(H,55,60,62)(H,56,61,63)/t36-,37-,38-,41-,42-,43-,44-,45-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 1012.14 g/mol, XLogP of 6.52, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]ethyl-(2,2,2-trifluoroethyl)amino]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170586973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).