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

C36H57N6O21P9+6 — CID 158983736

IUPAC1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
SMILESC=CCP(=O)(O[P+](C)=O)O[P+](C)=O.CC=CCn1cc(C)c(=O)[nH]c1=O.Cc1cn(C/C=C/CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O.Cc1cn(C/C=C\CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O
InChIInChI=1S/2C11H16N2O7P3.C9H12N2O2.C5H11O5P3/c2*1-9-8-13(11(15)12-10(9)14)6-4-5-7-23(18,19-21(2)16)20-22(3)17;1-3-4-5-11-6-7(2)8(12)10-9(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*4-5,8H,6-7H2,1-3H3;3-4,6H,5H2,1-2H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b5-4+;5-4-;;
InChIKeyDOGHLKJHPXJBDD-YWBNNJCGSA-P
MW1188.64 g/mol
LogP8.31
Rot. Bonds24

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

1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium (PubChem CID 158983736) has the molecular formula C36H57N6O21P9+6 and a molecular weight of 1188.64 g/mol. Its IUPAC name is 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
PubChem CID158983736
Molecular FormulaC36H57N6O21P9+6
Molecular Weight1188.64 g/mol
Exact Mass1188.12
IUPAC Name1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium
SMILESC=CCP(=O)(O[P+](C)=O)O[P+](C)=O.CC=CCn1cc(C)c(=O)[nH]c1=O.Cc1cn(C/C=C/CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O.Cc1cn(C/C=C\CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O
InChIInChI=1S/2C11H16N2O7P3.C9H12N2O2.C5H11O5P3/c2*1-9-8-13(11(15)12-10(9)14)6-4-5-7-23(18,19-21(2)16)20-22(3)17;1-3-4-5-11-6-7(2)8(12)10-9(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*4-5,8H,6-7H2,1-3H3;3-4,6H,5H2,1-2H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b5-4+;5-4-;;
InChIKeyDOGHLKJHPXJBDD-YWBNNJCGSA-P
XLogP8.31
TPSA373.59 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.64
LogP ≤ 58.31
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-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-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-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The IUPAC name of 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium (CID 158983736) is 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The canonical SMILES for 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-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(C)c(=O)[nH]c1=O.Cc1cn(C/C=C/CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O.Cc1cn(C/C=C\CP(=O)(O[P+](C)=O)O[P+](C)=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
The InChIKey is DOGHLKJHPXJBDD-YWBNNJCGSA-P. The full InChI is InChI=1S/2C11H16N2O7P3.C9H12N2O2.C5H11O5P3/c2*1-9-8-13(11(15)12-10(9)14)6-4-5-7-23(18,19-21(2)16)20-22(3)17;1-3-4-5-11-6-7(2)8(12)10-9(11)13;1-4-5-13(8,9-11(2)6)10-12(3)7/h2*4-5,8H,6-7H2,1-3H3;3-4,6H,5H2,1-2H3,(H,10,12,13);4H,1,5H2,2-3H3/q2*+1;;+2/p+2/b5-4+;5-4-;;.
What are the key properties of 1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium?
1-but-2-enyl-5-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium has a molecular weight of 1188.64 g/mol, XLogP of 8.31, 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-methylpyrimidine-2,4-dione;methyl-[[(Z)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium;methyl-[[methyl(oxo)phosphaniumyl]oxy-prop-2-enylphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 158983736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).