hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate

C31H47N6O7P — CID 134284337

About hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate

hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 134284337) has the molecular formula C31H47N6O7P and a molecular weight of 646.73 g/mol. Its IUPAC name is hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 134284337
• Molecular Formula: C31H47N6O7P
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.32
• IUPAC Name: hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OC(Cc1ccccc1)C(=O)OC(C)C
• InChI: InChI=1S/C31H47N6O7P/c1-7-8-9-13-16-41-30(39)31(5,6)36-45(40,44-25(29(38)43-22(2)3)17-24-14-11-10-12-15-24)21-42-23(4)18-37-20-35-26-27(32)33-19-34-28(26)37/h10-12,14-15,19-20,22-23,25H,7-9,13,16-18,21H2,1-6H3,(H,36,40)(H2,32,33,34)
• InChIKey: JACMTQRPMLREHA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	5.04
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 hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate (CID 134284337) is hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OC(Cc1ccccc1)C(=O)OC(C)C.

What is the InChIKey of hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is JACMTQRPMLREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N6O7P/c1-7-8-9-13-16-41-30(39)31(5,6)36-45(40,44-25(29(38)43-22(2)3)17-24-14-11-10-12-15-24)21-42-23(4)18-37-20-35-26-27(32)33-19-34-28(26)37/h10-12,14-15,19-20,22-23,25H,7-9,13,16-18,21H2,1-6H3,(H,36,40)(H2,32,33,34).

What are the key properties of hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 646.73 g/mol, XLogP of 5.04, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)oxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 134284337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).