[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid

C32H48N5O4PS — CID 156642287

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid (PubChem CID 156642287) has the molecular formula C32H48N5O4PS and a molecular weight of 629.81 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 156642287
• Molecular Formula: C32H48N5O4PS
• Molecular Weight: 629.81 g/mol
• Exact Mass: 629.32
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCc1ccc(C#CC(C)(C)C)cc1
• InChI: InChI=1S/C32H48N5O4PS/c1-26(22-37-24-36-29-30(33)34-23-35-31(29)37)40-25-42(38,39)41-19-21-43-20-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-18-32(2,3)4/h13-16,23-24,26H,5-12,19-22,25H2,1-4H3,(H,38,39)(H2,33,34,35)/t26-/m1/s1
• InChIKey: ZPQLAIXNBOZNKK-AREMUKBSSA-N
• XLogP: 7.08
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid (CID 156642287) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCc1ccc(C#CC(C)(C)C)cc1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is ZPQLAIXNBOZNKK-AREMUKBSSA-N. The full InChI is InChI=1S/C32H48N5O4PS/c1-26(22-37-24-36-29-30(33)34-23-35-31(29)37)40-25-42(38,39)41-19-21-43-20-11-9-7-5-6-8-10-12-27-13-15-28(16-14-27)17-18-32(2,3)4/h13-16,23-24,26H,5-12,19-22,25H2,1-4H3,(H,38,39)(H2,33,34,35)/t26-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 629.81 g/mol, XLogP of 7.08, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[9-[4-(3,3-dimethylbut-1-ynyl)phenyl]nonylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 156642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).