9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine

C28H50N5O5P — CID 24969806

About 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine

9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine (PubChem CID 24969806) has the molecular formula C28H50N5O5P and a molecular weight of 567.71 g/mol. Its IUPAC name is 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
• PubChem CID: 24969806
• Molecular Formula: C28H50N5O5P
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.35
• IUPAC Name: 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
• SMILES: CC(C)CCCCCCCCCCCCCCOCCOP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1
• InChI: InChI=1S/C28H50N5O5P/c1-24(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-35-17-18-37-39(34)23-36-25(20-38-39)19-33-22-32-26-27(29)30-21-31-28(26)33/h21-22,24-25H,3-20,23H2,1-2H3,(H2,29,30,31)
• InChIKey: QYUVQDVOCIJSEM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
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 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The IUPAC name of 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine (CID 24969806) is 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine.

What is the SMILES notation for 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The canonical SMILES for 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine is CC(C)CCCCCCCCCCCCCCOCCOP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1.

What is the InChIKey of 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The InChIKey is QYUVQDVOCIJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N5O5P/c1-24(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-35-17-18-37-39(34)23-36-25(20-38-39)19-33-22-32-26-27(29)30-21-31-28(26)33/h21-22,24-25H,3-20,23H2,1-2H3,(H2,29,30,31).

What are the key properties of 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine has a molecular weight of 567.71 g/mol, XLogP of 6.74, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 24969806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).