methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate

C20H24FN2O9P — CID 118525030

IUPACmethyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OCCCCn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C20H24FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-6,9-10,13,19H,7-8,11-12H2,1-3H3
InChIKeyPHSHNSMTBNSMEX-UHFFFAOYSA-N
MW486.39 g/mol
LogP1.62
Rot. Bonds11

About methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate

methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate (PubChem CID 118525030) has the molecular formula C20H24FN2O9P and a molecular weight of 486.39 g/mol. Its IUPAC name is methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate
PubChem CID118525030
Molecular FormulaC20H24FN2O9P
Molecular Weight486.39 g/mol
Exact Mass486.12
IUPAC Namemethyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate
SMILESCOC(=O)C(OCCCCn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC
InChIInChI=1S/C20H24FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-6,9-10,13,19H,7-8,11-12H2,1-3H3
InChIKeyPHSHNSMTBNSMEX-UHFFFAOYSA-N
XLogP1.62
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate?
The IUPAC name of methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate (CID 118525030) is methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate is COC(=O)C(OCCCCn1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate?
The InChIKey is PHSHNSMTBNSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN2O9P/c1-29-18(26)19(33(28,30-2)31-3)32-12-8-7-11-22-13-15(21)17(25)23(20(22)27)16(24)14-9-5-4-6-10-14/h4-6,9-10,13,19H,7-8,11-12H2,1-3H3.
What are the key properties of methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate?
methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate has a molecular weight of 486.39 g/mol, XLogP of 1.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)butoxy]-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118525030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).