[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H19F3N3O16P3 — CID 90230849

IUPAC[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCN(Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N3O16P3/c1-18(11(23)13(14,15)16)2-5-3-19(12(24)17-9(5)22)10-8(21)7(20)6(33-10)4-32-37(28,29)35-38(30,31)34-36(25,26)27/h3,6-8,10,20-21H,2,4H2,1H3,(H,28,29)(H,30,31)(H,17,22,24)(H2,25,26,27)/t6-,7?,8+,10-/m1/s1
InChIKeySIYIWRBXVOLPQM-LCFZEIEZSA-N
MW623.22 g/mol
LogP-1.98
Rot. Bonds10

About [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90230849) has the molecular formula C13H19F3N3O16P3 and a molecular weight of 623.22 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90230849
Molecular FormulaC13H19F3N3O16P3
Molecular Weight623.22 g/mol
Exact Mass622.99
IUPAC Name[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCN(Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H19F3N3O16P3/c1-18(11(23)13(14,15)16)2-5-3-19(12(24)17-9(5)22)10-8(21)7(20)6(33-10)4-32-37(28,29)35-38(30,31)34-36(25,26)27/h3,6-8,10,20-21H,2,4H2,1H3,(H,28,29)(H,30,31)(H,17,22,24)(H2,25,26,27)/t6-,7?,8+,10-/m1/s1
InChIKeySIYIWRBXVOLPQM-LCFZEIEZSA-N
XLogP-1.98
TPSA284.68 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.22
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
N-[[1-[5-(dichlorophosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 144863600
N-[[1-[5-[(4,6-dihydroxy-2,4,6-trioxo-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinan-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 123895783
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(2R,3S,4R,5R)-5-[5-(3-aminopropyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10575974
2-[2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethoxy]acetic acid
CID 175325848
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 152784244
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[(4-methyltriazol-1-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543245

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90230849) is [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CN(Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)[nH]c1=O)C(=O)C(F)(F)F.
What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SIYIWRBXVOLPQM-LCFZEIEZSA-N. The full InChI is InChI=1S/C13H19F3N3O16P3/c1-18(11(23)13(14,15)16)2-5-3-19(12(24)17-9(5)22)10-8(21)7(20)6(33-10)4-32-37(28,29)35-38(30,31)34-36(25,26)27/h3,6-8,10,20-21H,2,4H2,1H3,(H,28,29)(H,30,31)(H,17,22,24)(H2,25,26,27)/t6-,7?,8+,10-/m1/s1.
What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 623.22 g/mol, XLogP of -1.98, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-3,4-dihydroxy-5-[5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90230849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).