2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid

C25H39N4O8P — CID 66609413

About 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 66609413) has the molecular formula C25H39N4O8P and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 66609413
• Molecular Formula: C25H39N4O8P
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC
• InChI: InChI=1S/C25H39N4O8P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33)
• InChIKey: JHLJMFMHAOTTRR-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 175.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
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 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid (CID 66609413) is 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid is CCCCOc1nc(N)nc(C)c1Cc1ccc(CC(=O)NCCOCCOCCP(=O)(O)O)cc1OC.

What is the InChIKey of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is JHLJMFMHAOTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N4O8P/c1-4-5-9-37-24-21(18(2)28-25(26)29-24)17-20-7-6-19(15-22(20)34-3)16-23(30)27-8-10-35-11-12-36-13-14-38(31,32)33/h6-7,15H,4-5,8-14,16-17H2,1-3H3,(H,27,30)(H2,26,28,29)(H2,31,32,33).

What are the key properties of 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 554.58 g/mol, XLogP of 2.02, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[4-[(2-amino-4-butoxy-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetyl]amino]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 66609413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).