[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid

C32H54N5O4PS2 — CID 167219530

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid (PubChem CID 167219530) has the molecular formula C32H54N5O4PS2 and a molecular weight of 667.92 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 167219530
• Molecular Formula: C32H54N5O4PS2
• Molecular Weight: 667.92 g/mol
• Exact Mass: 667.34
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCC#CS(C)(C)C1CC2CCC1C2
• InChI: InChI=1S/C32H54N5O4PS2/c1-26(22-37-24-36-30-31(33)34-23-35-32(30)37)40-25-42(38,39)41-16-18-43-17-12-10-8-6-4-5-7-9-11-13-19-44(2,3)29-21-27-14-15-28(29)20-27/h23-24,26-29H,4-12,14-18,20-22,25H2,1-3H3,(H,38,39)(H2,33,34,35)/t26-,27?,28?,29?/m1/s1
• InChIKey: QWYMAHWOORWKNE-QMEHICNMSA-N
• XLogP: 7.43
• 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	667.92
LogP ≤ 5	7.43
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-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid (CID 167219530) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCSCCCCCCCCCCC#CS(C)(C)C1CC2CCC1C2.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is QWYMAHWOORWKNE-QMEHICNMSA-N. The full InChI is InChI=1S/C32H54N5O4PS2/c1-26(22-37-24-36-30-31(33)34-23-35-32(30)37)40-25-42(38,39)41-16-18-43-17-12-10-8-6-4-5-7-9-11-13-19-44(2,3)29-21-27-14-15-28(29)20-27/h23-24,26-29H,4-12,14-18,20-22,25H2,1-3H3,(H,38,39)(H2,33,34,35)/t26-,27?,28?,29?/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 667.92 g/mol, XLogP of 7.43, 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-[12-[2-bicyclo[2.2.1]heptanyl(dimethyl)-λ4-sulfanyl]dodec-11-ynylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 167219530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).