3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C31H46F2N2O6Si2 — CID 169068228

IUPAC3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H46F2N2O6Si2/c1-29(2,3)42(7,8)39-19-31(21-16-17-21)24(41-43(9,10)30(4,5)6)23(33)27(40-31)34-18-22(32)26(37)35(28(34)38)25(36)20-14-12-11-13-15-20/h11-15,18,21,23-24,27H,16-17,19H2,1-10H3/t23-,24-,27+,31-/m0/s1
InChIKeyNNQQAQFAESFAQI-VLXHMQPOSA-N
MW636.89 g/mol
LogP6.27
Rot. Bonds8

About 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione

3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 169068228) has the molecular formula C31H46F2N2O6Si2 and a molecular weight of 636.89 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID169068228
Molecular FormulaC31H46F2N2O6Si2
Molecular Weight636.89 g/mol
Exact Mass636.29
IUPAC Name3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H46F2N2O6Si2/c1-29(2,3)42(7,8)39-19-31(21-16-17-21)24(41-43(9,10)30(4,5)6)23(33)27(40-31)34-18-22(32)26(37)35(28(34)38)25(36)20-14-12-11-13-15-20/h11-15,18,21,23-24,27H,16-17,19H2,1-10H3/t23-,24-,27+,31-/m0/s1
InChIKeyNNQQAQFAESFAQI-VLXHMQPOSA-N
XLogP6.27
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-5-(fluoromethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 169068509
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
dimethyl 2-[3-benzoyl-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxypropanedioate
CID 101151602
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
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
3-benzoyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611776

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,3S,4R,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 169068228) is 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC[C@@]1(C2CC2)O[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is NNQQAQFAESFAQI-VLXHMQPOSA-N. The full InChI is InChI=1S/C31H46F2N2O6Si2/c1-29(2,3)42(7,8)39-19-31(21-16-17-21)24(41-43(9,10)30(4,5)6)23(33)27(40-31)34-18-22(32)26(37)35(28(34)38)25(36)20-14-12-11-13-15-20/h11-15,18,21,23-24,27H,16-17,19H2,1-10H3/t23-,24-,27+,31-/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 636.89 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyclopropyl-3-fluorooxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 169068228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).