1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

C26H30BrFN2O5Si — CID 173401883

IUPAC1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)[C@H](Br)[C@@H]1O
InChIInChI=1S/C26H30BrFN2O5Si/c1-25(2,3)34-16-20-21(31)22(27)26(35-20,30-15-17(14-28)23(32)29-24(30)33)36(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15,20-22,31,36H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,26+/m1/s1
InChIKeyYAYCUYHMMBRDPN-BILGYAHESA-N
MW577.52 g/mol
LogP1.58
Rot. Bonds7

About 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (PubChem CID 173401883) has the molecular formula C26H30BrFN2O5Si and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
PubChem CID173401883
Molecular FormulaC26H30BrFN2O5Si
Molecular Weight577.52 g/mol
Exact Mass576.11
IUPAC Name1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)[C@H](Br)[C@@H]1O
InChIInChI=1S/C26H30BrFN2O5Si/c1-25(2,3)34-16-20-21(31)22(27)26(35-20,30-15-17(14-28)23(32)29-24(30)33)36(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15,20-22,31,36H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,26+/m1/s1
InChIKeyYAYCUYHMMBRDPN-BILGYAHESA-N
XLogP1.58
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (CID 173401883) is 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is CC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)[C@H](Br)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The InChIKey is YAYCUYHMMBRDPN-BILGYAHESA-N. The full InChI is InChI=1S/C26H30BrFN2O5Si/c1-25(2,3)34-16-20-21(31)22(27)26(35-20,30-15-17(14-28)23(32)29-24(30)33)36(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15,20-22,31,36H,14,16H2,1-3H3,(H,29,32,33)/t20-,21-,22-,26+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione has a molecular weight of 577.52 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-3-bromo-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 173401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).