2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

C19H19ClFN5O8S — CID 134336164

About 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (PubChem CID 134336164) has the molecular formula C19H19ClFN5O8S and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
• PubChem CID: 134336164
• Molecular Formula: C19H19ClFN5O8S
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.06
• IUPAC Name: 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
• SMILES: COC(COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
• InChI: InChI=1S/C19H19ClFN5O8S/c1-33-9(3-11(21)26-7-23-12-13(22)24-18(20)25-14(12)26)5-34-19(16(29)30,17(31)32)4-8-2-10(15(27)28)35-6-8/h2,6-7,9,11H,3-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,22,24,25)
• InChIKey: VXMPCMJHQRPLLO-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (CID 134336164) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid.

What is the SMILES notation for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is COC(COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21.

What is the InChIKey of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

The InChIKey is VXMPCMJHQRPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O8S/c1-33-9(3-11(21)26-7-23-12-13(22)24-18(20)25-14(12)26)5-34-19(16(29)30,17(31)32)4-8-2-10(15(27)28)35-6-8/h2,6-7,9,11H,3-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,22,24,25).

What are the key properties of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid has a molecular weight of 531.91 g/mol, XLogP of 1.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 134336164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).