4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid

C24H38N5O7P — CID 87454593

About 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid

4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid (PubChem CID 87454593) has the molecular formula C24H38N5O7P and a molecular weight of 539.57 g/mol. Its IUPAC name is 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
• PubChem CID: 87454593
• Molecular Formula: C24H38N5O7P
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.25
• IUPAC Name: 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid
• SMILES: CC(CP(=O)(OCCC(C)(C)C(=O)O)OCOC(=O)C(C)(C)C)C1(Cn2cnc3c(N)ncnc32)CC1
• InChI: InChI=1S/C24H38N5O7P/c1-16(24(7-8-24)12-29-14-28-17-18(25)26-13-27-19(17)29)11-37(33,35-10-9-23(5,6)20(30)31)36-15-34-21(32)22(2,3)4/h13-14,16H,7-12,15H2,1-6H3,(H,30,31)(H2,25,26,27)
• InChIKey: PMLYMURXIMAWFX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 168.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid (CID 87454593) is 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid is CC(CP(=O)(OCCC(C)(C)C(=O)O)OCOC(=O)C(C)(C)C)C1(Cn2cnc3c(N)ncnc32)CC1.

What is the InChIKey of 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?

The InChIKey is PMLYMURXIMAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N5O7P/c1-16(24(7-8-24)12-29-14-28-17-18(25)26-13-27-19(17)29)11-37(33,35-10-9-23(5,6)20(30)31)36-15-34-21(32)22(2,3)4/h13-14,16H,7-12,15H2,1-6H3,(H,30,31)(H2,25,26,27).

What are the key properties of 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid?

4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid has a molecular weight of 539.57 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]propyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 87454593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).