[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid

C11H18F2N3O9P3S2 — CID 11685987

IUPAC[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid
SMILESCc1cn([C@H]2CC[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(O)(O)=S)O2)c(=O)nc1N
InChIInChI=1S/C11H18F2N3O9P3S2/c1-6-4-16(10(17)15-9(6)14)8-3-2-7(24-8)5-23-28(22,30)25-26(18,19)11(12,13)27(20,21)29/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,22,30)(H2,14,15,17)(H2,20,21,29)/t7-,8+,28?/m0/s1
InChIKeyLEBZAWFGCPRSJP-GWBIYNKRSA-N
MW531.33 g/mol
LogP1.09
Rot. Bonds8

About [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid

[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid (PubChem CID 11685987) has the molecular formula C11H18F2N3O9P3S2 and a molecular weight of 531.33 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid.

Molecular Properties

Compound Name[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid
PubChem CID11685987
Molecular FormulaC11H18F2N3O9P3S2
Molecular Weight531.33 g/mol
Exact Mass530.97
IUPAC Name[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid
SMILESCc1cn([C@H]2CC[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(O)(O)=S)O2)c(=O)nc1N
InChIInChI=1S/C11H18F2N3O9P3S2/c1-6-4-16(10(17)15-9(6)14)8-3-2-7(24-8)5-23-28(22,30)25-26(18,19)11(12,13)27(20,21)29/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,22,30)(H2,14,15,17)(H2,20,21,29)/t7-,8+,28?/m0/s1
InChIKeyLEBZAWFGCPRSJP-GWBIYNKRSA-N
XLogP1.09
TPSA186.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 158163131
4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one
CID 170673641
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
[(2S,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164881742
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 136932691
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
1-[(2R,5S)-5-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-[[[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 126738570
4-amino-5-bromo-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118151131
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid?
The IUPAC name of [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid (CID 11685987) is [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid.
What is the SMILES notation for [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid?
The canonical SMILES for [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid is Cc1cn([C@H]2CC[C@@H](COP(O)(=S)OP(=O)(O)C(F)(F)P(O)(O)=S)O2)c(=O)nc1N.
What is the InChIKey of [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid?
The InChIKey is LEBZAWFGCPRSJP-GWBIYNKRSA-N. The full InChI is InChI=1S/C11H18F2N3O9P3S2/c1-6-4-16(10(17)15-9(6)14)8-3-2-7(24-8)5-23-28(22,30)25-26(18,19)11(12,13)27(20,21)29/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,22,30)(H2,14,15,17)(H2,20,21,29)/t7-,8+,28?/m0/s1.
What are the key properties of [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid?
[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid has a molecular weight of 531.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid is sourced from PubChem (CID 11685987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).