2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate

C23H26Cl2N5O9P — CID 118431428

About 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate

2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate (PubChem CID 118431428) has the molecular formula C23H26Cl2N5O9P and a molecular weight of 618.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate
• PubChem CID: 118431428
• Molecular Formula: C23H26Cl2N5O9P
• Molecular Weight: 618.37 g/mol
• Exact Mass: 617.08
• IUPAC Name: 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate
• SMILES: COC(=O)C(O[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)C1)P(=O)(OC)OC.O=C(O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C15H20N5O6P.C8H6Cl2O3/c1-23-14(21)15(27(22,24-2)25-3)26-10-5-4-9(6-10)20-8-19-11-12(16)17-7-18-13(11)20;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,7-10,15H,6H2,1-3H3,(H2,16,17,18);1-3H,4H2,(H,11,12)/t9-,10+,15?;/m0./s1
• InChIKey: IULBDQQPAHASNJ-UWBKGZGQSA-N
• XLogP: 3.74
• TPSA: 187.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.37
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate?

The IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate (CID 118431428) is 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate?

The canonical SMILES for 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate is COC(=O)C(O[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)C1)P(=O)(OC)OC.O=C(O)COc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate?

The InChIKey is IULBDQQPAHASNJ-UWBKGZGQSA-N. The full InChI is InChI=1S/C15H20N5O6P.C8H6Cl2O3/c1-23-14(21)15(27(22,24-2)25-3)26-10-5-4-9(6-10)20-8-19-11-12(16)17-7-18-13(11)20;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h4-5,7-10,15H,6H2,1-3H3,(H2,16,17,18);1-3H,4H2,(H,11,12)/t9-,10+,15?;/m0./s1.

What are the key properties of 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate?

2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate has a molecular weight of 618.37 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)acetic acid;methyl 2-[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxy-2-dimethoxyphosphorylacetate is sourced from PubChem (CID 118431428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).