2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid

C36H60N5O7P — CID 137248151

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid (PubChem CID 137248151) has the molecular formula C36H60N5O7P and a molecular weight of 705.88 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid.

Molecular Properties

• Compound Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
• PubChem CID: 137248151
• Molecular Formula: C36H60N5O7P
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.42
• IUPAC Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCC(C)OCC(COP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
• InChI: InChI=1S/C36H60N5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-30(2)46-26-32(47-25-31-21-18-16-19-22-31)27-48-49(43,44)29-45-24-23-41-28-38-33-34(41)39-36(37)40-35(33)42/h16,18-19,21-22,28,30,32H,3-15,17,20,23-27,29H2,1-2H3,(H,43,44)(H3,37,39,40,42)
• InChIKey: VAJFDROMWCYFKW-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	7.74
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 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid?

The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid (CID 137248151) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid.

What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid?

The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCC(C)OCC(COP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.

What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid?

The InChIKey is VAJFDROMWCYFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-30(2)46-26-32(47-25-31-21-18-16-19-22-31)27-48-49(43,44)29-45-24-23-41-28-38-33-34(41)39-36(37)40-35(33)42/h16,18-19,21-22,28,30,32H,3-15,17,20,23-27,29H2,1-2H3,(H,43,44)(H3,37,39,40,42).

What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid?

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid has a molecular weight of 705.88 g/mol, XLogP of 7.74, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(3-octadecan-2-yloxy-2-phenylmethoxypropoxy)phosphinic acid is sourced from PubChem (CID 137248151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).