1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C37H44F2N2O8Si — CID 169068671

IUPAC1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@]2(CO)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H44F2N2O8Si/c1-35(2,3)50(6,7)49-31-30(39)33(41-21-29(38)32(43)40-34(41)44)48-36(31,22-42)23-47-37(24-11-9-8-10-12-24,25-13-17-27(45-4)18-14-25)26-15-19-28(46-5)20-16-26/h8-21,30-31,33,42H,22-23H2,1-7H3,(H,40,43,44)/t30-,31-,33+,36-/m0/s1
InChIKeyCUXUDEWIZSEDSI-BRMOTVHASA-N
MW710.85 g/mol
LogP5.69
Rot. Bonds12

About 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 169068671) has the molecular formula C37H44F2N2O8Si and a molecular weight of 710.85 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID169068671
Molecular FormulaC37H44F2N2O8Si
Molecular Weight710.85 g/mol
Exact Mass710.28
IUPAC Name1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@]2(CO)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H44F2N2O8Si/c1-35(2,3)50(6,7)49-31-30(39)33(41-21-29(38)32(43)40-34(41)44)48-36(31,22-42)23-47-37(24-11-9-8-10-12-24,25-13-17-27(45-4)18-14-25)26-15-19-28(46-5)20-16-26/h8-21,30-31,33,42H,22-23H2,1-7H3,(H,40,43,44)/t30-,31-,33+,36-/m0/s1
InChIKeyCUXUDEWIZSEDSI-BRMOTVHASA-N
XLogP5.69
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068389
1-[(5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 146157216
1-[(2R,3S,4R,5R)-5-(bromomethyl)-3-fluoro-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 169068197
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2-iodoethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132941548
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174115555
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
[(2R,3R,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(5-fluoropyrimidin-2-yl)oxolan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 175951331
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228521
N-[3-[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propyl]-2,2,2-trifluoroacetamide
CID 142377460
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 169068671) is 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is COc1ccc(C(OC[C@]2(CO)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is CUXUDEWIZSEDSI-BRMOTVHASA-N. The full InChI is InChI=1S/C37H44F2N2O8Si/c1-35(2,3)50(6,7)49-31-30(39)33(41-21-29(38)32(43)40-34(41)44)48-36(31,22-42)23-47-37(24-11-9-8-10-12-24,25-13-17-27(45-4)18-14-25)26-15-19-28(46-5)20-16-26/h8-21,30-31,33,42H,22-23H2,1-7H3,(H,40,43,44)/t30-,31-,33+,36-/m0/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 710.85 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 169068671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).