[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid

C30H41F3N5O4PS — CID 156642502

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid (PubChem CID 156642502) has the molecular formula C30H41F3N5O4PS and a molecular weight of 655.72 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 156642502
• Molecular Formula: C30H41F3N5O4PS
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.26
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC#Cc1c(F)cc(F)cc1F
• InChI: InChI=1S/C30H41F3N5O4PS/c1-23(19-38-21-37-28-29(34)35-20-36-30(28)38)41-22-43(39,40)42-14-16-44-15-12-10-8-6-4-2-3-5-7-9-11-13-25-26(32)17-24(31)18-27(25)33/h17-18,20-21,23H,2-10,12,14-16,19,22H2,1H3,(H,39,40)(H2,34,35,36)/t23-/m1/s1
• InChIKey: JXSFXLGFHHBSFR-HSZRJFAPSA-N
• XLogP: 7.08
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
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-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid (CID 156642502) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCCC#Cc1c(F)cc(F)cc1F.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is JXSFXLGFHHBSFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H41F3N5O4PS/c1-23(19-38-21-37-28-29(34)35-20-36-30(28)38)41-22-43(39,40)42-14-16-44-15-12-10-8-6-4-2-3-5-7-9-11-13-25-26(32)17-24(31)18-27(25)33/h17-18,20-21,23H,2-10,12,14-16,19,22H2,1H3,(H,39,40)(H2,34,35,36)/t23-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 655.72 g/mol, XLogP of 7.08, 20 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-[13-(2,4,6-trifluorophenyl)tridec-12-ynylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 156642502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).