1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium

C33H48F3N6O21P9+6 — CID 162187346

IUPAC1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
SMILESC=CCP(=O)(O[P+](C)=O)O[P+](C)=O.CC=CCn1cc(F)c(=O)[nH]c1=O.C[P+](=O)OP(=O)(C/C=C/Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O.C[P+](=O)OP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O
InChIInChI=1S/2C10H13FN2O7P3.C8H9FN2O2.C5H11O5P3/c2*1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15;1-2-3-4-11-5-6(9)7(12)10-8(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*3-4,7H,5-6H2,1-2H3;2-3,5H,4H2,1H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b4-3+;4-3-;;
InChIKeyJHIWZYWREHOZRL-SKKUODCZSA-P
MW1200.53 g/mol
LogP7.80
Rot. Bonds24

About 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium

1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium (PubChem CID 162187346) has the molecular formula C33H48F3N6O21P9+6 and a molecular weight of 1200.53 g/mol. Its IUPAC name is 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
PubChem CID162187346
Molecular FormulaC33H48F3N6O21P9+6
Molecular Weight1200.53 g/mol
Exact Mass1200.04
IUPAC Name1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
SMILESC=CCP(=O)(O[P+](C)=O)O[P+](C)=O.CC=CCn1cc(F)c(=O)[nH]c1=O.C[P+](=O)OP(=O)(C/C=C/Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O.C[P+](=O)OP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O
InChIInChI=1S/2C10H13FN2O7P3.C8H9FN2O2.C5H11O5P3/c2*1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15;1-2-3-4-11-5-6(9)7(12)10-8(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*3-4,7H,5-6H2,1-2H3;2-3,5H,4H2,1H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b4-3+;4-3-;;
InChIKeyJHIWZYWREHOZRL-SKKUODCZSA-P
XLogP7.80
TPSA373.59 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.53
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The IUPAC name of 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium (CID 162187346) is 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The canonical SMILES for 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium is C=CCP(=O)(O[P+](C)=O)O[P+](C)=O.CC=CCn1cc(F)c(=O)[nH]c1=O.C[P+](=O)OP(=O)(C/C=C/Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O.C[P+](=O)OP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)O[P+](C)=O.
What is the InChIKey of 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The InChIKey is JHIWZYWREHOZRL-SKKUODCZSA-P. The full InChI is InChI=1S/2C10H13FN2O7P3.C8H9FN2O2.C5H11O5P3/c2*1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15;1-2-3-4-11-5-6(9)7(12)10-8(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*3-4,7H,5-6H2,1-2H3;2-3,5H,4H2,1H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b4-3+;4-3-;;.
What are the key properties of 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium has a molecular weight of 1200.53 g/mol, XLogP of 7.80, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-5-fluoropyrimidine-2,4-dione;[[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;[[(E)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 162187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).