[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid

C48H93N5O10P2 — CID 24770666

About [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid

[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 24770666) has the molecular formula C48H93N5O10P2 and a molecular weight of 962.24 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

• Compound Name: [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
• PubChem CID: 24770666
• Molecular Formula: C48H93N5O10P2
• Molecular Weight: 962.24 g/mol
• Exact Mass: 961.64
• IUPAC Name: [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCC(COCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC)n1cnc2c(N)ncnc21
• InChI: InChI=1S/C48H93N5O10P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-58-35-31-37-62-64(54,55)43-60-39-45(53-42-52-46-47(49)50-41-51-48(46)53)40-61-44-65(56,57)63-38-32-36-59-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45H,3-40,43-44H2,1-2H3,(H,54,55)(H,56,57)(H2,49,50,51)
• InChIKey: SLEWOPVLAMVQSR-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 199.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.24
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The IUPAC name of [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid (CID 24770666) is [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid.

What is the SMILES notation for [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The canonical SMILES for [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COCC(COCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC)n1cnc2c(N)ncnc21.

What is the InChIKey of [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

The InChIKey is SLEWOPVLAMVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93N5O10P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-58-35-31-37-62-64(54,55)43-60-39-45(53-42-52-46-47(49)50-41-51-48(46)53)40-61-44-65(56,57)63-38-32-36-59-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42,45H,3-40,43-44H2,1-2H3,(H,54,55)(H,56,57)(H2,49,50,51).

What are the key properties of [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid?

[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 962.24 g/mol, XLogP of 13.08, 49 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 24770666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).