4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

C21H22ClN2O10P — CID 91206387

About 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid

4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 91206387) has the molecular formula C21H22ClN2O10P and a molecular weight of 528.84 g/mol. Its IUPAC name is 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 91206387
• Molecular Formula: C21H22ClN2O10P
• Molecular Weight: 528.84 g/mol
• Exact Mass: 528.07
• IUPAC Name: 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: Cc1cn(C2CC(OC(=O)CCC(=O)O)C(COP3OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H22ClN2O10P/c1-11-8-24(21(29)23-20(11)28)17-7-15(33-19(27)5-4-18(25)26)16(32-17)10-31-35-30-9-12-6-13(22)2-3-14(12)34-35/h2-3,6,8,15-17H,4-5,7,9-10H2,1H3,(H,25,26)(H,23,28,29)
• InChIKey: HQKGFKRZNOEFRF-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.84
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid (CID 91206387) is 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is Cc1cn(C2CC(OC(=O)CCC(=O)O)C(COP3OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is HQKGFKRZNOEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN2O10P/c1-11-8-24(21(29)23-20(11)28)17-7-15(33-19(27)5-4-18(25)26)16(32-17)10-31-35-30-9-12-6-13(22)2-3-14(12)34-35/h2-3,6,8,15-17H,4-5,7,9-10H2,1H3,(H,25,26)(H,23,28,29).

What are the key properties of 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid?

4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 528.84 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 91206387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).