4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one

C13H18ClFN3O5P — CID 147125428

IUPAC4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOP(=O)(OC)/C(F)=C\[C@]1(CCl)CC[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H18ClFN3O5P/c1-21-24(20,22-2)9(15)7-13(8-14)5-3-11(23-13)18-6-4-10(16)17-12(18)19/h4,6-7,11H,3,5,8H2,1-2H3,(H2,16,17,19)/b9-7-/t11-,13+/m1/s1
InChIKeyBPEHMMLVHQOQCU-YIGWZEFJSA-N
MW381.73 g/mol
LogP2.41
Rot. Bonds6

About 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 147125428) has the molecular formula C13H18ClFN3O5P and a molecular weight of 381.73 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID147125428
Molecular FormulaC13H18ClFN3O5P
Molecular Weight381.73 g/mol
Exact Mass381.07
IUPAC Name4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOP(=O)(OC)/C(F)=C\[C@]1(CCl)CC[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C13H18ClFN3O5P/c1-21-24(20,22-2)9(15)7-13(8-14)5-3-11(23-13)18-6-4-10(16)17-12(18)19/h4,6-7,11H,3,5,8H2,1-2H3,(H2,16,17,19)/b9-7-/t11-,13+/m1/s1
InChIKeyBPEHMMLVHQOQCU-YIGWZEFJSA-N
XLogP2.41
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
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
[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)oxolan-2-yl]-1-fluoropropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123339899
4-amino-1-[(2R,5S)-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 138526614
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
4-amino-1-[(2R,5S)-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11345359
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163556647
4-amino-1-[(2R)-5-[(2-amino-1-hydroxyethoxy)methyl]-5-methyloxolan-2-yl]pyrimidin-2-one
CID 156825342
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]oxymethylphosphonic acid
CID 102277753

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one (CID 147125428) is 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one is COP(=O)(OC)/C(F)=C\[C@]1(CCl)CC[C@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is BPEHMMLVHQOQCU-YIGWZEFJSA-N. The full InChI is InChI=1S/C13H18ClFN3O5P/c1-21-24(20,22-2)9(15)7-13(8-14)5-3-11(23-13)18-6-4-10(16)17-12(18)19/h4,6-7,11H,3,5,8H2,1-2H3,(H2,16,17,19)/b9-7-/t11-,13+/m1/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 381.73 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-(chloromethyl)-5-[(Z)-2-dimethoxyphosphoryl-2-fluoroethenyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 147125428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).