[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate

C20H25F3N3O15P3 — CID 89172723

IUPAC[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc3ccc(CNC(=O)C(F)(F)F)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25F3N3O15P3/c1-11-8-26(19(30)25-17(11)28)16-6-14(27)15(39-16)10-38-43(33,34)41-44(35,36)40-42(31,32)37-9-13-4-2-12(3-5-13)7-24-18(29)20(21,22)23/h2-5,8,14-16,27H,6-7,9-10H2,1H3,(H,24,29)(H,31,32)(H,33,34)(H,35,36)(H,25,28,30)/t14?,15-,16-/m1/s1
InChIKeyLHGPMKOIPFVEDD-ANGDWKNPSA-N
MW697.34 g/mol
LogP1.24
Rot. Bonds13

About [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate

[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate (PubChem CID 89172723) has the molecular formula C20H25F3N3O15P3 and a molecular weight of 697.34 g/mol. Its IUPAC name is [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate
PubChem CID89172723
Molecular FormulaC20H25F3N3O15P3
Molecular Weight697.34 g/mol
Exact Mass697.05
IUPAC Name[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc3ccc(CNC(=O)C(F)(F)F)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25F3N3O15P3/c1-11-8-26(19(30)25-17(11)28)16-6-14(27)15(39-16)10-38-43(33,34)41-44(35,36)40-42(31,32)37-9-13-4-2-12(3-5-13)7-24-18(29)20(21,22)23/h2-5,8,14-16,27H,6-7,9-10H2,1H3,(H,24,29)(H,31,32)(H,33,34)(H,35,36)(H,25,28,30)/t14?,15-,16-/m1/s1
InChIKeyLHGPMKOIPFVEDD-ANGDWKNPSA-N
XLogP1.24
TPSA262.24 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.34
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate with MolForge

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Related Compounds

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] propyl hydrogen phosphate
CID 88558513
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methoxy]phosphoryl] hydrogen phosphate
CID 25197217
[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] prop-2-ynyl hydrogen phosphate
CID 87854987
[dibromo-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phosphonic acid
CID 101038597
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate?
The IUPAC name of [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate (CID 89172723) is [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate.
What is the SMILES notation for [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate?
The canonical SMILES for [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc3ccc(CNC(=O)C(F)(F)F)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate?
The InChIKey is LHGPMKOIPFVEDD-ANGDWKNPSA-N. The full InChI is InChI=1S/C20H25F3N3O15P3/c1-11-8-26(19(30)25-17(11)28)16-6-14(27)15(39-16)10-38-43(33,34)41-44(35,36)40-42(31,32)37-9-13-4-2-12(3-5-13)7-24-18(29)20(21,22)23/h2-5,8,14-16,27H,6-7,9-10H2,1H3,(H,24,29)(H,31,32)(H,33,34)(H,35,36)(H,25,28,30)/t14?,15-,16-/m1/s1.
What are the key properties of [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate?
[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate has a molecular weight of 697.34 g/mol, XLogP of 1.24, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] [4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl hydrogen phosphate is sourced from PubChem (CID 89172723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).