2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid

C18H18F2N6O9 — CID 58503443

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

2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid (PubChem CID 58503443) has the molecular formula C18H18F2N6O9 and a molecular weight of 500.37 g/mol. Its IUPAC name is 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
• PubChem CID: 58503443
• Molecular Formula: C18H18F2N6O9
• Molecular Weight: 500.37 g/mol
• Exact Mass: 500.11
• IUPAC Name: 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
• SMILES: NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H18F2N6O9/c19-7-5-25(17(34)23-13(7)29)11(27)3-1-9(21)15(31)22-10(16(32)33)2-4-12(28)26-6-8(20)14(30)24-18(26)35/h5-6,9-10H,1-4,21H2,(H,22,31)(H,32,33)(H,23,29,34)(H,24,30,35)
• InChIKey: LMITZMDRTWDUFO-UHFFFAOYSA-N
• XLogP: -2.90
• TPSA: 236.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid (CID 58503443) is 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid is NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.

What is the InChIKey of 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?

The InChIKey is LMITZMDRTWDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O9/c19-7-5-25(17(34)23-13(7)29)11(27)3-1-9(21)15(31)22-10(16(32)33)2-4-12(28)26-6-8(20)14(30)24-18(26)35/h5-6,9-10H,1-4,21H2,(H,22,31)(H,32,33)(H,23,29,34)(H,24,30,35).

What are the key properties of 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?

2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid has a molecular weight of 500.37 g/mol, XLogP of -2.90, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 58503443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).