[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium

C10H14ClN2O7P3+2 — CID 88530704

IUPAC[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
SMILESC[P+](=O)OP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)O[P+](C)=O
InChIInChI=1S/C10H13ClN2O7P3/c1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15/h3-4,7H,5-6H2,1-2H3/q+1/p+1/b4-3+
InChIKeyIJDFZZJYMYQZPC-ONEGZZNKSA-O
MW402.60 g/mol
LogP2.72
Rot. Bonds8

About [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium

[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium (PubChem CID 88530704) has the molecular formula C10H14ClN2O7P3+2 and a molecular weight of 402.60 g/mol. Its IUPAC name is [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
PubChem CID88530704
Molecular FormulaC10H14ClN2O7P3+2
Molecular Weight402.60 g/mol
Exact Mass401.97
IUPAC Name[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium
SMILESC[P+](=O)OP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)O[P+](C)=O
InChIInChI=1S/C10H13ClN2O7P3/c1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15/h3-4,7H,5-6H2,1-2H3/q+1/p+1/b4-3+
InChIKeyIJDFZZJYMYQZPC-ONEGZZNKSA-O
XLogP2.72
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium?
The IUPAC name of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium (CID 88530704) is [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium.
What is the SMILES notation for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium?
The canonical SMILES for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium is C[P+](=O)OP(=O)(C/C=C/Cn1cc(Cl)c(=O)[nH]c1=O)O[P+](C)=O.
What is the InChIKey of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium?
The InChIKey is IJDFZZJYMYQZPC-ONEGZZNKSA-O. The full InChI is InChI=1S/C10H13ClN2O7P3/c1-21(16)19-23(18,20-22(2)17)6-4-3-5-13-7-8(11)9(14)12-10(13)15/h3-4,7H,5-6H2,1-2H3/q+1/p+1/b4-3+.
What are the key properties of [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium?
[[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium has a molecular weight of 402.60 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(5-chloro-2,4-dioxopyrimidin-1-yl)but-2-enyl]-[methyl(oxo)phosphaniumyl]oxyphosphoryl]oxy-methyl-oxophosphanium is sourced from PubChem (CID 88530704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).