[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H18F3N2O13P3S — CID 122543404

IUPAC[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C(F)(F)F)nc2[nH]c(=S)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)cc12
InChIInChI=1S/C15H18F3N2O13P3S/c1-5-2-9(15(16,17)18)19-13-6(5)3-7(14(37)20-13)12-11(22)10(21)8(31-12)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2-3,8,10-12,21-22H,4H2,1H3,(H,26,27)(H,28,29)(H,19,20,37)(H2,23,24,25)/t8-,10+,11?,12+/m1/s1
InChIKeyWTKRVANSCDRREK-SONAHEIHSA-N
MW616.29 g/mol
LogP2.12
Rot. Bonds8

About [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543404) has the molecular formula C15H18F3N2O13P3S and a molecular weight of 616.29 g/mol. Its IUPAC name is [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543404
Molecular FormulaC15H18F3N2O13P3S
Molecular Weight616.29 g/mol
Exact Mass615.97
IUPAC Name[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc(C(F)(F)F)nc2[nH]c(=S)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)cc12
InChIInChI=1S/C15H18F3N2O13P3S/c1-5-2-9(15(16,17)18)19-13-6(5)3-7(14(37)20-13)12-11(22)10(21)8(31-12)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2-3,8,10-12,21-22H,4H2,1H3,(H,26,27)(H,28,29)(H,19,20,37)(H2,23,24,25)/t8-,10+,11?,12+/m1/s1
InChIKeyWTKRVANSCDRREK-SONAHEIHSA-N
XLogP2.12
TPSA238.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.29
LogP ≤ 52.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543391
[[(2R,4S,5S)-3,4-dihydroxy-5-[6-sulfanylidene-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543455
[[(2R,3R,5S)-5-(5-fluoro-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543335
[[(2R,3R,5S)-3,4-dihydroxy-5-(5,6,7-trifluoro-2-oxo-1H-1,8-naphthyridin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543317
[[(2R,3R,5S)-5-(6-fluoro-5-methyl-2-oxo-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543294
[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543460
[[(2R,3R,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90230984
[[(2R,4S,5S)-5-(1-ethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118149095
[[5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22280305
[[(2R,5S)-3,4-dihydroxy-5-[1-(methylaminomethyl)-2,4-dioxopyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174112588
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543502
[[(2R,4S,5S)-5-(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543177

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543404) is [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc(C(F)(F)F)nc2[nH]c(=S)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C3O)cc12.
What is the InChIKey of [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WTKRVANSCDRREK-SONAHEIHSA-N. The full InChI is InChI=1S/C15H18F3N2O13P3S/c1-5-2-9(15(16,17)18)19-13-6(5)3-7(14(37)20-13)12-11(22)10(21)8(31-12)4-30-35(26,27)33-36(28,29)32-34(23,24)25/h2-3,8,10-12,21-22H,4H2,1H3,(H,26,27)(H,28,29)(H,19,20,37)(H2,23,24,25)/t8-,10+,11?,12+/m1/s1.
What are the key properties of [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 616.29 g/mol, XLogP of 2.12, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).