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

C16H23ClF2N3O6P — CID 155070121

IUPAC1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCCOP(=O)(OCC)/C(F)=C\[C@@]1(CCl)O[C@@H](n2ccc(NC)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C16H23ClF2N3O6P/c1-4-26-29(25,27-5-2)10(18)8-16(9-17)13(23)12(19)14(28-16)22-7-6-11(20-3)21-15(22)24/h6-8,12-14,23H,4-5,9H2,1-3H3,(H,20,21,24)/b10-8-/t12-,13+,14-,16+/m1/s1
InChIKeyGVLPDEFZWLVGQN-SLZUTIBJSA-N
MW457.80 g/mol
LogP2.57
Rot. Bonds9

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

1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one (PubChem CID 155070121) has the molecular formula C16H23ClF2N3O6P and a molecular weight of 457.80 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
PubChem CID155070121
Molecular FormulaC16H23ClF2N3O6P
Molecular Weight457.80 g/mol
Exact Mass457.10
IUPAC Name1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
SMILESCCOP(=O)(OCC)/C(F)=C\[C@@]1(CCl)O[C@@H](n2ccc(NC)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C16H23ClF2N3O6P/c1-4-26-29(25,27-5-2)10(18)8-16(9-17)13(23)12(19)14(28-16)22-7-6-11(20-3)21-15(22)24/h6-8,12-14,23H,4-5,9H2,1-3H3,(H,20,21,24)/b10-8-/t12-,13+,14-,16+/m1/s1
InChIKeyGVLPDEFZWLVGQN-SLZUTIBJSA-N
XLogP2.57
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.80
LogP ≤ 52.57
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

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
1-[5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 123936779
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
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
[[(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
[[(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
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[4-hydroxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hypofluorite
CID 170016723
N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 126541466
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
1-[(3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 142053306
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The IUPAC name of 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) is 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one is CCOP(=O)(OCC)/C(F)=C\[C@@]1(CCl)O[C@@H](n2ccc(NC)nc2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
The InChIKey is GVLPDEFZWLVGQN-SLZUTIBJSA-N. The full InChI is InChI=1S/C16H23ClF2N3O6P/c1-4-26-29(25,27-5-2)10(18)8-16(9-17)13(23)12(19)14(28-16)22-7-6-11(20-3)21-15(22)24/h6-8,12-14,23H,4-5,9H2,1-3H3,(H,20,21,24)/b10-8-/t12-,13+,14-,16+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one?
1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one has a molecular weight of 457.80 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-5-(chloromethyl)-5-[(Z)-2-diethoxyphosphoryl-2-fluoroethenyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-(methylamino)pyrimidin-2-one is sourced from PubChem (CID 155070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).