[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid

C29H56N5O4PS2 — CID 167219839

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid (PubChem CID 167219839) has the molecular formula C29H56N5O4PS2 and a molecular weight of 633.91 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid
• PubChem CID: 167219839
• Molecular Formula: C29H56N5O4PS2
• Molecular Weight: 633.91 g/mol
• Exact Mass: 633.35
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid
• SMILES: CCS(C)(C)CCCCCCCCCCCCCCSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C29H56N5O4PS2/c1-5-41(3,4)21-17-15-13-11-9-7-6-8-10-12-14-16-19-40-20-18-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26H,5-22,25H2,1-4H3,(H,35,36)(H2,30,31,32)/t26-/m1/s1
• InChIKey: WCHHTQNPCCBTDB-AREMUKBSSA-N
• XLogP: 7.47
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	7.47
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid (CID 167219839) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid is CCS(C)(C)CCCCCCCCCCCCCCSCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid?

The InChIKey is WCHHTQNPCCBTDB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H56N5O4PS2/c1-5-41(3,4)21-17-15-13-11-9-7-6-8-10-12-14-16-19-40-20-18-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26H,5-22,25H2,1-4H3,(H,35,36)(H2,30,31,32)/t26-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid has a molecular weight of 633.91 g/mol, XLogP of 7.47, 25 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-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid is sourced from PubChem (CID 167219839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).