[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid

C30H41F3N5O5P — CID 156642314

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid (PubChem CID 156642314) has the molecular formula C30H41F3N5O5P and a molecular weight of 639.66 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid
• PubChem CID: 156642314
• Molecular Formula: C30H41F3N5O5P
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.28
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCC#Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H41F3N5O5P/c1-24(20-38-22-37-27-28(34)35-21-36-29(27)38)42-23-44(39,40)43-19-11-18-41-17-10-8-6-4-2-3-5-7-9-12-25-13-15-26(16-14-25)30(31,32)33/h13-16,21-22,24H,2-8,10-11,17-20,23H2,1H3,(H,39,40)(H2,34,35,36)/t24-/m1/s1
• InChIKey: DYWWQVBJZRSHDS-XMMPIXPASA-N
• XLogP: 6.57
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	6.57
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-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid (CID 156642314) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCC#Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid?

The InChIKey is DYWWQVBJZRSHDS-XMMPIXPASA-N. The full InChI is InChI=1S/C30H41F3N5O5P/c1-24(20-38-22-37-27-28(34)35-21-36-29(27)38)42-23-44(39,40)43-19-11-18-41-17-10-8-6-4-2-3-5-7-9-12-25-13-15-26(16-14-25)30(31,32)33/h13-16,21-22,24H,2-8,10-11,17-20,23H2,1H3,(H,39,40)(H2,34,35,36)/t24-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid has a molecular weight of 639.66 g/mol, XLogP of 6.57, 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-[3-[11-[4-(trifluoromethyl)phenyl]undec-10-ynoxy]propoxy]phosphinic acid is sourced from PubChem (CID 156642314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).