1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate

C21H36N6O7P+ — CID 166551571

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate (PubChem CID 166551571) has the molecular formula C21H36N6O7P+ and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate
• PubChem CID: 166551571
• Molecular Formula: C21H36N6O7P+
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.24
• IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)O[P+](=O)COC(C)Cn1cnc2c(N)ncnc21.CCOC(=O)C(C)(C)N
• InChI: InChI=1S/C15H23N5O5P.C6H13NO2/c1-9(2)24-15(21)11(4)25-26(22)8-23-10(3)5-20-7-19-12-13(16)17-6-18-14(12)20;1-4-9-5(8)6(2,3)7/h6-7,9-11H,5,8H2,1-4H3,(H2,16,17,18);4,7H2,1-3H3/q+1
• InChIKey: UUJSAZATMFXBPY-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 183.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate?

The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate (CID 166551571) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate.

What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate?

The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate is CC(C)OC(=O)C(C)O[P+](=O)COC(C)Cn1cnc2c(N)ncnc21.CCOC(=O)C(C)(C)N.

What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate?

The InChIKey is UUJSAZATMFXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5P.C6H13NO2/c1-9(2)24-15(21)11(4)25-26(22)8-23-10(3)5-20-7-19-12-13(16)17-6-18-14(12)20;1-4-9-5(8)6(2,3)7/h6-7,9-11H,5,8H2,1-4H3,(H2,16,17,18);4,7H2,1-3H3/q+1;.

What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate?

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate has a molecular weight of 515.53 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-(1-oxo-1-propan-2-yloxypropan-2-yl)oxyphosphanium;ethyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 166551571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).