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

C56H58F2N2O8Si — CID 169068389

IUPAC1-[(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
SMILESCOc1ccc(C(OC[C@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H58F2N2O8Si/c1-53(2,3)69(6,7)66-38-54(37-65-55(39-20-12-8-13-21-39,40-22-14-9-15-23-40)43-28-32-45(63-4)33-29-43)49(48(58)51(68-54)60-36-47(57)50(61)59-52(60)62)67-56(41-24-16-10-17-25-41,42-26-18-11-19-27-42)44-30-34-46(64-5)35-31-44/h8-36,48-49,51H,37-38H2,1-7H3,(H,59,61,62)/t48-,49-,51+,54+/m0/s1
InChIKeyBORBGMVABWRGRQ-QPBQWJMMSA-N
MW953.17 g/mol
LogP10.71
Rot. Bonds17

About 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

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 (PubChem CID 169068389) has the molecular formula C56H58F2N2O8Si and a molecular weight of 953.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID169068389
Molecular FormulaC56H58F2N2O8Si
Molecular Weight953.17 g/mol
Exact Mass952.39
IUPAC Name1-[(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
SMILESCOc1ccc(C(OC[C@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H58F2N2O8Si/c1-53(2,3)69(6,7)66-38-54(37-65-55(39-20-12-8-13-21-39,40-22-14-9-15-23-40)43-28-32-45(63-4)33-29-43)49(48(58)51(68-54)60-36-47(57)50(61)59-52(60)62)67-56(41-24-16-10-17-25-41,42-26-18-11-19-27-42)44-30-34-46(64-5)35-31-44/h8-36,48-49,51H,37-38H2,1-7H3,(H,59,61,62)/t48-,49-,51+,54+/m0/s1
InChIKeyBORBGMVABWRGRQ-QPBQWJMMSA-N
XLogP10.71
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.17
LogP ≤ 510.71
H-Bond Donors ≤ 51
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,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
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-[(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,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175677882
4-amino-1-[(2R,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-[(Z)-2-fluoroethenyl]-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 169068303
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169068512
1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 175678020
[(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,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,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(iodomethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 169212957
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,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](F)[C@@H]2OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is BORBGMVABWRGRQ-QPBQWJMMSA-N. The full InChI is InChI=1S/C56H58F2N2O8Si/c1-53(2,3)69(6,7)66-38-54(37-65-55(39-20-12-8-13-21-39,40-22-14-9-15-23-40)43-28-32-45(63-4)33-29-43)49(48(58)51(68-54)60-36-47(57)50(61)59-52(60)62)67-56(41-24-16-10-17-25-41,42-26-18-11-19-27-42)44-30-34-46(64-5)35-31-44/h8-36,48-49,51H,37-38H2,1-7H3,(H,59,61,62)/t48-,49-,51+,54+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 953.17 g/mol, XLogP of 10.71, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169068389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).