2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid

C16H14F2N6O9 — CID 58503432

IUPAC2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H14F2N6O9/c17-5-3-23(15(32)21-11(5)27)9(25)1-7(19)13(29)20-8(14(30)31)2-10(26)24-4-6(18)12(28)22-16(24)33/h3-4,7-8H,1-2,19H2,(H,20,29)(H,30,31)(H,21,27,32)(H,22,28,33)
InChIKeyUYYILPHYJKBFLZ-UHFFFAOYSA-N
MW472.32 g/mol
LogP-3.68
Rot. Bonds7

About 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid

2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid (PubChem CID 58503432) has the molecular formula C16H14F2N6O9 and a molecular weight of 472.32 g/mol. Its IUPAC name is 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
PubChem CID58503432
Molecular FormulaC16H14F2N6O9
Molecular Weight472.32 g/mol
Exact Mass472.08
IUPAC Name2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C16H14F2N6O9/c17-5-3-23(15(32)21-11(5)27)9(25)1-7(19)13(29)20-8(14(30)31)2-10(26)24-4-6(18)12(28)22-16(24)33/h3-4,7-8H,1-2,19H2,(H,20,29)(H,30,31)(H,21,27,32)(H,22,28,33)
InChIKeyUYYILPHYJKBFLZ-UHFFFAOYSA-N
XLogP-3.68
TPSA236.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.32
LogP ≤ 5-3.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid (CID 58503432) is 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid is NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The InChIKey is UYYILPHYJKBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O9/c17-5-3-23(15(32)21-11(5)27)9(25)1-7(19)13(29)20-8(14(30)31)2-10(26)24-4-6(18)12(28)22-16(24)33/h3-4,7-8H,1-2,19H2,(H,20,29)(H,30,31)(H,21,27,32)(H,22,28,33).
What are the key properties of 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid has a molecular weight of 472.32 g/mol, XLogP of -3.68, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoyl]amino]-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 58503432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).