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

C18H16F2N6O10 — CID 58836453

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

2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid (PubChem CID 58836453) has the molecular formula C18H16F2N6O10 and a molecular weight of 514.35 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)-4,5-dioxopentanoic 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)-4,5-dioxopentanoic acid
• PubChem CID: 58836453
• Molecular Formula: C18H16F2N6O10
• Molecular Weight: 514.35 g/mol
• Exact Mass: 514.09
• IUPAC Name: 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid
• SMILES: NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CC(=O)C(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H16F2N6O10/c19-6-4-25(17(35)23-12(6)29)11(28)2-1-8(21)14(31)22-9(16(33)34)3-10(27)15(32)26-5-7(20)13(30)24-18(26)36/h4-5,8-9H,1-3,21H2,(H,22,31)(H,33,34)(H,23,29,35)(H,24,30,36)
• InChIKey: BHXMUSOHQXXOAM-UHFFFAOYSA-N
• XLogP: -3.72
• TPSA: 253.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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)-4,5-dioxopentanoic 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)-4,5-dioxopentanoic acid (CID 58836453) is 2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic 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)-4,5-dioxopentanoic 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)-4,5-dioxopentanoic acid is NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)NC(CC(=O)C(=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)-4,5-dioxopentanoic acid?

The InChIKey is BHXMUSOHQXXOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O10/c19-6-4-25(17(35)23-12(6)29)11(28)2-1-8(21)14(31)22-9(16(33)34)3-10(27)15(32)26-5-7(20)13(30)24-18(26)36/h4-5,8-9H,1-3,21H2,(H,22,31)(H,33,34)(H,23,29,35)(H,24,30,36).

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)-4,5-dioxopentanoic acid?

2-[[2-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoyl]amino]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid has a molecular weight of 514.35 g/mol, XLogP of -3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 12 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)-4,5-dioxopentanoic acid is sourced from PubChem (CID 58836453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).