[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate

C21H32FN2O9P — CID 56944908

IUPAC[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCOP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H32FN2O9P/c1-20(2,3)11-16(25)30-13-32-34(29,33-14-31-18(27)21(4,5)6)10-8-7-9-24-12-15(22)17(26)23-19(24)28/h7-8,12H,9-11,13-14H2,1-6H3,(H,23,26,28)/b8-7-
InChIKeyLEYVQMAPWPZZJP-FPLPWBNLSA-N
MW506.46 g/mol
LogP2.94
Rot. Bonds11

About [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate

[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate (PubChem CID 56944908) has the molecular formula C21H32FN2O9P and a molecular weight of 506.46 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate
PubChem CID56944908
Molecular FormulaC21H32FN2O9P
Molecular Weight506.46 g/mol
Exact Mass506.18
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCOP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C21H32FN2O9P/c1-20(2,3)11-16(25)30-13-32-34(29,33-14-31-18(27)21(4,5)6)10-8-7-9-24-12-15(22)17(26)23-19(24)28/h7-8,12H,9-11,13-14H2,1-6H3,(H,23,26,28)/b8-7-
InChIKeyLEYVQMAPWPZZJP-FPLPWBNLSA-N
XLogP2.94
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate (CID 56944908) is [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCOP(=O)(C/C=C\Cn1cc(F)c(=O)[nH]c1=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate?
The InChIKey is LEYVQMAPWPZZJP-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H32FN2O9P/c1-20(2,3)11-16(25)30-13-32-34(29,33-14-31-18(27)21(4,5)6)10-8-7-9-24-12-15(22)17(26)23-19(24)28/h7-8,12H,9-11,13-14H2,1-6H3,(H,23,26,28)/b8-7-.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate?
[2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate has a molecular weight of 506.46 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]phosphoryl]oxymethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 56944908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).