[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C18H21F2N2O15P3 — CID 52952604

IUPAC[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIInChI=1S/C18H21F2N2O15P3/c19-18(20,38(28,29)30)39(31,32)37-40(33,34)35-9-12-14(25)15(26)16(36-12)21-7-6-13(24)22(17(21)27)8-11(23)10-4-2-1-3-5-10/h1-7,12,14-16,25-26H,8-9H2,(H,31,32)(H,33,34)(H2,28,29,30)/t12-,14-,15-,16-/m1/s1
InChIKeyCSVGAEIOFXFKIT-DTZQCDIJSA-N
MW636.28 g/mol
LogP-0.44
Rot. Bonds11

About [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 52952604) has the molecular formula C18H21F2N2O15P3 and a molecular weight of 636.28 g/mol. Its IUPAC name is [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID52952604
Molecular FormulaC18H21F2N2O15P3
Molecular Weight636.28 g/mol
Exact Mass636.01
IUPAC Name[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILESO=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIInChI=1S/C18H21F2N2O15P3/c19-18(20,38(28,29)30)39(31,32)37-40(33,34)35-9-12-14(25)15(26)16(36-12)21-7-6-13(24)22(17(21)27)8-11(23)10-4-2-1-3-5-10/h1-7,12,14-16,25-26H,8-9H2,(H,31,32)(H,33,34)(H2,28,29,30)/t12-,14-,15-,16-/m1/s1
InChIKeyCSVGAEIOFXFKIT-DTZQCDIJSA-N
XLogP-0.44
TPSA261.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 52952604) is [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1.
What is the InChIKey of [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The InChIKey is CSVGAEIOFXFKIT-DTZQCDIJSA-N. The full InChI is InChI=1S/C18H21F2N2O15P3/c19-18(20,38(28,29)30)39(31,32)37-40(33,34)35-9-12-14(25)15(26)16(36-12)21-7-6-13(24)22(17(21)27)8-11(23)10-4-2-1-3-5-10/h1-7,12,14-16,25-26H,8-9H2,(H,31,32)(H,33,34)(H2,28,29,30)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 636.28 g/mol, XLogP of -0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[[(2R,3S,4R,5R)-5-(2,4-dioxo-3-phenacylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 52952604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).