[4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium

C21H34N6O7P+ — CID 134284506

About [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium

[4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium (PubChem CID 134284506) has the molecular formula C21H34N6O7P+ and a molecular weight of 513.51 g/mol. Its IUPAC name is [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium.

Molecular Properties

• Compound Name: [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium
• PubChem CID: 134284506
• Molecular Formula: C21H34N6O7P+
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.22
• IUPAC Name: [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium
• SMILES: CCOC(=O)C(C)(C)N[P+](=O)OC(CCOC(C)Cn1cnc2c(N)ncnc21)C(=O)OC(C)C
• InChI: InChI=1S/C21H34N6O7P/c1-7-31-20(29)21(5,6)26-35(30)34-15(19(28)33-13(2)3)8-9-32-14(4)10-27-12-25-16-17(22)23-11-24-18(16)27/h11-15H,7-10H2,1-6H3,(H,26,30)(H2,22,23,24)/q+1
• InChIKey: PTTARHVGNNYKPY-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium?

The IUPAC name of [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium (CID 134284506) is [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium.

What is the SMILES notation for [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium?

The canonical SMILES for [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium is CCOC(=O)C(C)(C)N[P+](=O)OC(CCOC(C)Cn1cnc2c(N)ncnc21)C(=O)OC(C)C.

What is the InChIKey of [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium?

The InChIKey is PTTARHVGNNYKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O7P/c1-7-31-20(29)21(5,6)26-35(30)34-15(19(28)33-13(2)3)8-9-32-14(4)10-27-12-25-16-17(22)23-11-24-18(16)27/h11-15H,7-10H2,1-6H3,(H,26,30)(H2,22,23,24)/q+1.

What are the key properties of [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium?

[4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium has a molecular weight of 513.51 g/mol, XLogP of 2.13, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(6-aminopurin-9-yl)propan-2-yloxy]-1-oxo-1-propan-2-yloxybutan-2-yl]oxy-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium is sourced from PubChem (CID 134284506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).