chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid

C20H24Cl2F2N2O9P2 — CID 174038759

IUPACchloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid
SMILESCCC(Cl)(P(O)OC[C@H]1O[C@@H](n2ccc(=O)n(CC(F)(F)c3ccccc3)c2=O)C(O)C1O)P(=O)(O)Cl
InChIInChI=1S/C20H24Cl2F2N2O9P2/c1-2-20(21,37(22,32)33)36(31)34-10-13-15(28)16(29)17(35-13)25-9-8-14(27)26(18(25)30)11-19(23,24)12-6-4-3-5-7-12/h3-9,13,15-17,28-29,31H,2,10-11H2,1H3,(H,32,33)/t13-,15?,16?,17-,20?,36?/m1/s1
InChIKeyORKQODJFBCHADY-DXCWGKKESA-N
MW607.27 g/mol
LogP2.47
Rot. Bonds10

About chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid

chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid (PubChem CID 174038759) has the molecular formula C20H24Cl2F2N2O9P2 and a molecular weight of 607.27 g/mol. Its IUPAC name is chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid.

Molecular Properties

Compound Namechloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid
PubChem CID174038759
Molecular FormulaC20H24Cl2F2N2O9P2
Molecular Weight607.27 g/mol
Exact Mass606.03
IUPAC Namechloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid
SMILESCCC(Cl)(P(O)OC[C@H]1O[C@@H](n2ccc(=O)n(CC(F)(F)c3ccccc3)c2=O)C(O)C1O)P(=O)(O)Cl
InChIInChI=1S/C20H24Cl2F2N2O9P2/c1-2-20(21,37(22,32)33)36(31)34-10-13-15(28)16(29)17(35-13)25-9-8-14(27)26(18(25)30)11-19(23,24)12-6-4-3-5-7-12/h3-9,13,15-17,28-29,31H,2,10-11H2,1H3,(H,32,33)/t13-,15?,16?,17-,20?,36?/m1/s1
InChIKeyORKQODJFBCHADY-DXCWGKKESA-N
XLogP2.47
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.27
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 71549894
[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
[(2R,3R,4S,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 163718872
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146
[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855177
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
CID 142312309
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 153318914
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171380432
[(2R,5R)-3,4-dihydroxy-5-[3-[(3-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153318928

Frequently Asked Questions

What is the IUPAC name of chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid?
The IUPAC name of chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid (CID 174038759) is chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid.
What is the SMILES notation for chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid?
The canonical SMILES for chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid is CCC(Cl)(P(O)OC[C@H]1O[C@@H](n2ccc(=O)n(CC(F)(F)c3ccccc3)c2=O)C(O)C1O)P(=O)(O)Cl.
What is the InChIKey of chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid?
The InChIKey is ORKQODJFBCHADY-DXCWGKKESA-N. The full InChI is InChI=1S/C20H24Cl2F2N2O9P2/c1-2-20(21,37(22,32)33)36(31)34-10-13-15(28)16(29)17(35-13)25-9-8-14(27)26(18(25)30)11-19(23,24)12-6-4-3-5-7-12/h3-9,13,15-17,28-29,31H,2,10-11H2,1H3,(H,32,33)/t13-,15?,16?,17-,20?,36?/m1/s1.
What are the key properties of chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid?
chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid has a molecular weight of 607.27 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[1-chloro-1-[[(2R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]propyl]phosphinic acid is sourced from PubChem (CID 174038759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).