[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate

C48H86N5O9P — CID 151295644

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate (PubChem CID 151295644) has the molecular formula C48H86N5O9P and a molecular weight of 908.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate
• PubChem CID: 151295644
• Molecular Formula: C48H86N5O9P
• Molecular Weight: 908.22 g/mol
• Exact Mass: 907.62
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(OCCCCCCCCCC)OCCCCCCCCCC
• InChI: InChI=1S/C48H86N5O9P/c1-7-10-13-16-19-22-23-24-27-30-33-40(54)61-42-39(60-46(43(42)62-47(55)48(4,5)6)53-38-52-41-44(49)50-37-51-45(41)53)36-59-63(56,57-34-31-28-25-20-17-14-11-8-2)58-35-32-29-26-21-18-15-12-9-3/h37-39,42-43,46H,7-36H2,1-6H3,(H2,49,50,51)/t39-,42-,43-,46-/m1/s1
• InChIKey: OBIRLNSVPFIRTI-PBSZQZSMSA-N
• XLogP: 12.93
• TPSA: 176.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.22
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate (CID 151295644) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)C(C)(C)C)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(OCCCCCCCCCC)OCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate?

The InChIKey is OBIRLNSVPFIRTI-PBSZQZSMSA-N. The full InChI is InChI=1S/C48H86N5O9P/c1-7-10-13-16-19-22-23-24-27-30-33-40(54)61-42-39(60-46(43(42)62-47(55)48(4,5)6)53-38-52-41-44(49)50-37-51-45(41)53)36-59-63(56,57-34-31-28-25-20-17-14-11-8-2)58-35-32-29-26-21-18-15-12-9-3/h37-39,42-43,46H,7-36H2,1-6H3,(H2,49,50,51)/t39-,42-,43-,46-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate has a molecular weight of 908.22 g/mol, XLogP of 12.93, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(didecoxyphosphoryloxymethyl)-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] tridecanoate is sourced from PubChem (CID 151295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).