4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C15H21ClF2N3O6P — CID 123491370

IUPAC4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)C(F)=C[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H21ClF2N3O6P/c1-3-25-28(24,26-4-2)9(17)7-15(8-16)12(22)11(18)13(27-15)21-6-5-10(19)20-14(21)23/h5-7,11-13,22H,3-4,8H2,1-2H3,(H2,19,20,23)/t11-,12+,13-,15+/m1/s1
InChIKeyJMCWAXGGBJYNHF-COMQUAJESA-N
MW443.77 g/mol
LogP2.11
Rot. Bonds8

About 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 123491370) has the molecular formula C15H21ClF2N3O6P and a molecular weight of 443.77 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID123491370
Molecular FormulaC15H21ClF2N3O6P
Molecular Weight443.77 g/mol
Exact Mass443.08
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCCOP(=O)(OCC)C(F)=C[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C15H21ClF2N3O6P/c1-3-25-28(24,26-4-2)9(17)7-15(8-16)12(22)11(18)13(27-15)21-6-5-10(19)20-14(21)23/h5-7,11-13,22H,3-4,8H2,1-2H3,(H2,19,20,23)/t11-,12+,13-,15+/m1/s1
InChIKeyJMCWAXGGBJYNHF-COMQUAJESA-N
XLogP2.11
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.77
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 155070121
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123862028
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71622237
[[(E)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl]-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146303607
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 121430262
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-methylpropanal
CID 123364261
[(Z)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-fluoroprop-1-enyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 153247164
4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one
CID 147125428
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 123491370) is 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is CCOP(=O)(OCC)C(F)=C[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is JMCWAXGGBJYNHF-COMQUAJESA-N. The full InChI is InChI=1S/C15H21ClF2N3O6P/c1-3-25-28(24,26-4-2)9(17)7-15(8-16)12(22)11(18)13(27-15)21-6-5-10(19)20-14(21)23/h5-7,11-13,22H,3-4,8H2,1-2H3,(H2,19,20,23)/t11-,12+,13-,15+/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 443.77 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-(2-diethoxyphosphoryl-2-fluoroethenyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123491370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).