[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

C19H30N5O6P — CID 173083075

About [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate

[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 173083075) has the molecular formula C19H30N5O6P and a molecular weight of 455.45 g/mol. Its IUPAC name is [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 173083075
• Molecular Formula: C19H30N5O6P
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.19
• IUPAC Name: [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1(C)C)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N5O6P/c1-17(2,3)16(25)28-11-30-31(26,27-6)12-29-19(7-18(19,4)5)8-24-10-23-13-14(20)21-9-22-15(13)24/h9-10H,7-8,11-12H2,1-6H3,(H2,20,21,22)
• InChIKey: MCNOJKDGESNWRB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 173083075) is [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is COP(=O)(COC1(Cn2cnc3c(N)ncnc32)CC1(C)C)OCOC(=O)C(C)(C)C.

What is the InChIKey of [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is MCNOJKDGESNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O6P/c1-17(2,3)16(25)28-11-30-31(26,27-6)12-29-19(7-18(19,4)5)8-24-10-23-13-14(20)21-9-22-15(13)24/h9-10H,7-8,11-12H2,1-6H3,(H2,20,21,22).

What are the key properties of [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 455.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(6-aminopurin-9-yl)methyl]-2,2-dimethylcyclopropyl]oxymethyl-methoxyphosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).