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

C17H28ClF2N3O3Si — CID 174114269

IUPAC4-amino-1-[(2R,3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESC[C@H]1[C@H](F)[C@H](n2cc(F)c(N)nc2=O)O[C@]1(CCl)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28ClF2N3O3Si/c1-10-12(20)14(23-7-11(19)13(21)22-15(23)24)26-17(10,8-18)9-25-27(5,6)16(2,3)4/h7,10,12,14H,8-9H2,1-6H3,(H2,21,22,24)/t10-,12-,14+,17+/m0/s1
InChIKeyUVPANLCIGADKFE-IMLJOKKJSA-N
MW423.96 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 174114269) has the molecular formula C17H28ClF2N3O3Si and a molecular weight of 423.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID174114269
Molecular FormulaC17H28ClF2N3O3Si
Molecular Weight423.96 g/mol
Exact Mass423.16
IUPAC Name4-amino-1-[(2R,3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESC[C@H]1[C@H](F)[C@H](n2cc(F)c(N)nc2=O)O[C@]1(CCl)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H28ClF2N3O3Si/c1-10-12(20)14(23-7-11(19)13(21)22-15(23)24)26-17(10,8-18)9-25-27(5,6)16(2,3)4/h7,10,12,14H,8-9H2,1-6H3,(H2,21,22,24)/t10-,12-,14+,17+/m0/s1
InChIKeyUVPANLCIGADKFE-IMLJOKKJSA-N
XLogP3.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

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
[(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-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)-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-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170213330
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,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
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
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
4-amino-1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 174151089
(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-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](F)[C@H](n2cc(F)c(N)nc2=O)O[C@]1(CCl)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UVPANLCIGADKFE-IMLJOKKJSA-N. The full InChI is InChI=1S/C17H28ClF2N3O3Si/c1-10-12(20)14(23-7-11(19)13(21)22-15(23)24)26-17(10,8-18)9-25-27(5,6)16(2,3)4/h7,10,12,14H,8-9H2,1-6H3,(H2,21,22,24)/t10-,12-,14+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.96 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174114269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).