4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C13H20ClFN3O6P — CID 123684767

IUPAC4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOP(=O)(CCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O)OC
InChIInChI=1S/C13H20ClFN3O6P/c1-22-25(21,23-2)6-4-13(7-14)10(19)9(15)11(24-13)18-5-3-8(16)17-12(18)20/h3,5,9-11,19H,4,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyMSVXRSZXSRXVOE-UHFFFAOYSA-N
MW399.74 g/mol
LogP0.91
Rot. Bonds7

About 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 123684767) has the molecular formula C13H20ClFN3O6P and a molecular weight of 399.74 g/mol. Its IUPAC name is 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID123684767
Molecular FormulaC13H20ClFN3O6P
Molecular Weight399.74 g/mol
Exact Mass399.08
IUPAC Name4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOP(=O)(CCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O)OC
InChIInChI=1S/C13H20ClFN3O6P/c1-22-25(21,23-2)6-4-13(7-14)10(19)9(15)11(24-13)18-5-3-8(16)17-12(18)20/h3,5,9-11,19H,4,6-7H2,1-2H3,(H2,16,17,20)
InChIKeyMSVXRSZXSRXVOE-UHFFFAOYSA-N
XLogP0.91
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 50.91
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

[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
1-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]propan-2-yl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 118489690
[(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
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
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
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
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
[(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,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 123684767) is 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is COP(=O)(CCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1O)OC.
What is the InChIKey of 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is MSVXRSZXSRXVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN3O6P/c1-22-25(21,23-2)6-4-13(7-14)10(19)9(15)11(24-13)18-5-3-8(16)17-12(18)20/h3,5,9-11,19H,4,6-7H2,1-2H3,(H2,16,17,20).
What are the key properties of 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 399.74 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123684767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).