[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane

C28H52F3N6O5P — CID 166636153

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane (PubChem CID 166636153) has the molecular formula C28H52F3N6O5P and a molecular weight of 640.73 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
• PubChem CID: 166636153
• Molecular Formula: C28H52F3N6O5P
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.37
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F.N
• InChI: InChI=1S/C28H49F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1
• InChIKey: MAVYHINXUMVIRW-GJFSDDNBSA-N
• XLogP: 7.57
• TPSA: 169.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane (CID 166636153) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F.N.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane?

The InChIKey is MAVYHINXUMVIRW-GJFSDDNBSA-N. The full InChI is InChI=1S/C28H49F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane has a molecular weight of 640.73 g/mol, XLogP of 7.57, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane is sourced from PubChem (CID 166636153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).