[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

C9H11ClFN2O11P3+2 — CID 57347255

IUPAC[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1Cl
InChIInChI=1S/C9H9ClFN2O11P3/c10-4-2-13(9(15)12-8(4)14)7-1-5(11)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7H,1,3H2,(H-2,12,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1
InChIKeyPZACTOHOIOACGH-RRKCRQDMSA-P
MW470.56 g/mol
LogP1.27
Rot. Bonds8

About [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (PubChem CID 57347255) has the molecular formula C9H11ClFN2O11P3+2 and a molecular weight of 470.56 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
PubChem CID57347255
Molecular FormulaC9H11ClFN2O11P3+2
Molecular Weight470.56 g/mol
Exact Mass469.92
IUPAC Name[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1Cl
InChIInChI=1S/C9H9ClFN2O11P3/c10-4-2-13(9(15)12-8(4)14)7-1-5(11)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7H,1,3H2,(H-2,12,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1
InChIKeyPZACTOHOIOACGH-RRKCRQDMSA-P
XLogP1.27
TPSA183.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxophosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57349470
[5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 71333532
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[(2R,3S,5R)-5-[2,4-dioxo-5-(trideuteriomethyl)pyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
CID 71315470
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
CID 57346562
ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 5274137
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 14430116
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The IUPAC name of [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (CID 57347255) is [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The canonical SMILES for [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is O=c1[nH]c(=O)n([C@H]2C[C@H](F)[C@@H](CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)cc1Cl.
What is the InChIKey of [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
The InChIKey is PZACTOHOIOACGH-RRKCRQDMSA-P. The full InChI is InChI=1S/C9H9ClFN2O11P3/c10-4-2-13(9(15)12-8(4)14)7-1-5(11)6(22-7)3-21-26(18)24-27(19,20)23-25(16)17/h2,5-7H,1,3H2,(H-2,12,14,15,16,17,19,20)/p+2/t5-,6+,7+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?
[(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium has a molecular weight of 470.56 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 57347255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).