pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate

C23H39N6O7P — CID 134284452

About pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate

pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 134284452) has the molecular formula C23H39N6O7P and a molecular weight of 542.57 g/mol. Its IUPAC name is pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 134284452
• Molecular Formula: C23H39N6O7P
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.26
• IUPAC Name: pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCC(=O)OC(C)C
• InChI: InChI=1S/C23H39N6O7P/c1-7-8-9-10-33-22(31)23(5,6)28-37(32,35-12-18(30)36-16(2)3)15-34-17(4)11-29-14-27-19-20(24)25-13-26-21(19)29/h13-14,16-17H,7-12,15H2,1-6H3,(H,28,32)(H2,24,25,26)
• InChIKey: ULNFAJRUXCJARX-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate (CID 134284452) is pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCC(=O)OC(C)C.

What is the InChIKey of pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is ULNFAJRUXCJARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N6O7P/c1-7-8-9-10-33-22(31)23(5,6)28-37(32,35-12-18(30)36-16(2)3)15-34-17(4)11-29-14-27-19-20(24)25-13-26-21(19)29/h13-14,16-17H,7-12,15H2,1-6H3,(H,28,32)(H2,24,25,26).

What are the key properties of pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate?

pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 542.57 g/mol, XLogP of 3.03, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-oxo-2-propan-2-yloxyethoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 134284452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).