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

C22H40F3N3O4Si2 — CID 169068509

IUPAC4-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
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(CF)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40F3N3O4Si2/c1-20(2,3)33(7,8)30-13-22(12-23)16(32-34(9,10)21(4,5)6)15(25)18(31-22)28-11-14(24)17(26)27-19(28)29/h11,15-16,18H,12-13H2,1-10H3,(H2,26,27,29)/t15-,16-,18+,22+/m0/s1
InChIKeyJMOQKOVVMLTERW-FWTHMSADSA-N
MW523.75 g/mol
LogP4.95
Rot. Bonds7

About 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

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 (PubChem CID 169068509) has the molecular formula C22H40F3N3O4Si2 and a molecular weight of 523.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID169068509
Molecular FormulaC22H40F3N3O4Si2
Molecular Weight523.75 g/mol
Exact Mass523.25
IUPAC Name4-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
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(CF)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40F3N3O4Si2/c1-20(2,3)33(7,8)30-13-22(12-23)16(32-34(9,10)21(4,5)6)15(25)18(31-22)28-11-14(24)17(26)27-19(28)29/h11,15-16,18H,12-13H2,1-10H3,(H2,26,27,29)/t15-,16-,18+,22+/m0/s1
InChIKeyJMOQKOVVMLTERW-FWTHMSADSA-N
XLogP4.95
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.75
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 174114269
4-amino-1-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 169068340
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 170387838
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
[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
4-amino-1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 178041211
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,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 169068298
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
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
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
4-(15N)azanyl-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-oxo(315N)pyrimidine-5-carbaldehyde
CID 131709880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OC[C@@]1(CF)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JMOQKOVVMLTERW-FWTHMSADSA-N. The full InChI is InChI=1S/C22H40F3N3O4Si2/c1-20(2,3)33(7,8)30-13-22(12-23)16(32-34(9,10)21(4,5)6)15(25)18(31-22)28-11-14(24)17(26)27-19(28)29/h11,15-16,18H,12-13H2,1-10H3,(H2,26,27,29)/t15-,16-,18+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.75 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169068509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).