[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate

C21H34N5O6P — CID 141157784

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate (PubChem CID 141157784) has the molecular formula C21H34N5O6P and a molecular weight of 483.51 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate
• PubChem CID: 141157784
• Molecular Formula: C21H34N5O6P
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.22
• IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C21H34N5O6P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)30-11-33(29,12-31-18(27)20(2,3)4)13-32-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1
• InChIKey: JPZBKULQFBYZGM-CQSZACIVSA-N
• XLogP: 3.23
• TPSA: 148.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate (CID 141157784) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C.

What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate?

The InChIKey is JPZBKULQFBYZGM-CQSZACIVSA-N. The full InChI is InChI=1S/C21H34N5O6P/c1-14(8-26-10-25-15-16(22)23-9-24-17(15)26)30-11-33(29,12-31-18(27)20(2,3)4)13-32-19(28)21(5,6)7/h9-10,14H,8,11-13H2,1-7H3,(H2,22,23,24)/t14-/m1/s1.

What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate?

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate has a molecular weight of 483.51 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 141157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).