[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid

C30H54N5O5PS — CID 167219507

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid (PubChem CID 167219507) has the molecular formula C30H54N5O5PS and a molecular weight of 627.83 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
• PubChem CID: 167219507
• Molecular Formula: C30H54N5O5PS
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.36
• IUPAC Name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCC#CS(C)(C)C
• InChI: InChI=1S/C30H54N5O5PS/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)39-26-41(36,37)40-21-18-20-38-19-16-14-12-10-8-6-5-7-9-11-13-15-17-22-42(2,3)4/h24-25,27H,5-16,18-21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33)/t27-/m1/s1
• InChIKey: KEPYFFRJAMYXGO-HHHXNRCGSA-N
• XLogP: 6.72
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	6.72
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-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid?

The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid (CID 167219507) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid.

What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid?

The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCOCCCCCCCCCCCCCC#CS(C)(C)C.

What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid?

The InChIKey is KEPYFFRJAMYXGO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H54N5O5PS/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)39-26-41(36,37)40-21-18-20-38-19-16-14-12-10-8-6-5-7-9-11-13-15-17-22-42(2,3)4/h24-25,27H,5-16,18-21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33)/t27-/m1/s1.

What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid?

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid has a molecular weight of 627.83 g/mol, XLogP of 6.72, 23 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-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid is sourced from PubChem (CID 167219507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).