[(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

C15H20ClF2N3O6 — CID 178041307

IUPAC[(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
SMILESCC(C)(CO)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H20ClF2N3O6/c1-14(2,5-22)12(24)26-6-15(4-16)9(23)8(18)11(27-15)21-3-7(17)10(19)20-13(21)25/h3,8-9,11,22-23H,4-6H2,1-2H3,(H2,19,20,25)/t8-,9-,11+,15+/m0/s1
InChIKeyNCNPQAYHSYSMJW-ZBHNRTSDSA-N
MW411.79 g/mol
LogP-0.27
Rot. Bonds6

About [(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

[(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 (PubChem CID 178041307) has the molecular formula C15H20ClF2N3O6 and a molecular weight of 411.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID178041307
Molecular FormulaC15H20ClF2N3O6
Molecular Weight411.79 g/mol
Exact Mass411.10
IUPAC Name[(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
SMILESCC(C)(CO)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C15H20ClF2N3O6/c1-14(2,5-22)12(24)26-6-15(4-16)9(23)8(18)11(27-15)21-3-7(17)10(19)20-13(21)25/h3,8-9,11,22-23H,4-6H2,1-2H3,(H2,19,20,25)/t8-,9-,11+,15+/m0/s1
InChIKeyNCNPQAYHSYSMJW-ZBHNRTSDSA-N
XLogP-0.27
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
(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-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
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-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
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
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 170172271
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(iodomethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 171568369

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(CO)C(=O)OC[C@@]1(CCl)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is NCNPQAYHSYSMJW-ZBHNRTSDSA-N. The full InChI is InChI=1S/C15H20ClF2N3O6/c1-14(2,5-22)12(24)26-6-15(4-16)9(23)8(18)11(27-15)21-3-7(17)10(19)20-13(21)25/h3,8-9,11,22-23H,4-6H2,1-2H3,(H2,19,20,25)/t8-,9-,11+,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 411.79 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 178041307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).