1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

C26H30ClFN2O5Si — CID 22839277

IUPAC1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(CF)c(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30ClFN2O5Si/c1-26(2,3)36(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-16-20-22(31)21(27)24(35-20)30-15-17(14-28)23(32)29-25(30)33/h4-13,15,20-22,24,31H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,24-/m1/s1
InChIKeyLCNFVPGVPGEZLA-GBEXAXCTSA-N
MW533.07 g/mol
LogP2.45
Rot. Bonds7

About 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (PubChem CID 22839277) has the molecular formula C26H30ClFN2O5Si and a molecular weight of 533.07 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
PubChem CID22839277
Molecular FormulaC26H30ClFN2O5Si
Molecular Weight533.07 g/mol
Exact Mass532.16
IUPAC Name1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(CF)c(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30ClFN2O5Si/c1-26(2,3)36(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-16-20-22(31)21(27)24(35-20)30-15-17(14-28)23(32)29-25(30)33/h4-13,15,20-22,24,31H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,24-/m1/s1
InChIKeyLCNFVPGVPGEZLA-GBEXAXCTSA-N
XLogP2.45
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxy-2-methylpropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853203
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
1-[(2R,3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-[(E)-2-phenylethenyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10817125
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
CID 14796830
[(2S,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-hydroxy-oxophosphanium
CID 146032686
[(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
1-[(2R,3R,4S,5R)-5-[(1R)-1-azido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10532186
benzyl 7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 10189639
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169083489
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
ethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-hydroxyacetate
CID 71599981

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (CID 22839277) is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cc(CF)c(=O)[nH]c2=O)[C@H](Cl)[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The InChIKey is LCNFVPGVPGEZLA-GBEXAXCTSA-N. The full InChI is InChI=1S/C26H30ClFN2O5Si/c1-26(2,3)36(18-10-6-4-7-11-18,19-12-8-5-9-13-19)34-16-20-22(31)21(27)24(35-20)30-15-17(14-28)23(32)29-25(30)33/h4-13,15,20-22,24,31H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,24-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione has a molecular weight of 533.07 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 22839277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).