9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine

C30H48IN5O3Si2 — CID 59736556

About 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine

9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine (PubChem CID 59736556) has the molecular formula C30H48IN5O3Si2 and a molecular weight of 709.82 g/mol. Its IUPAC name is 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine
• PubChem CID: 59736556
• Molecular Formula: C30H48IN5O3Si2
• Molecular Weight: 709.82 g/mol
• Exact Mass: 709.23
• IUPAC Name: 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine
• SMILES: CC(Nc1ncnc2c1ncn2[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1)c1ccc(I)cc1
• InChI: InChI=1S/C30H48IN5O3Si2/c1-20(21-12-14-22(31)15-13-21)35-27-26-28(33-18-32-27)36(19-34-26)25-16-23(39-41(10,11)30(5,6)7)24(38-25)17-37-40(8,9)29(2,3)4/h12-15,18-20,23-25H,16-17H2,1-11H3,(H,32,33,35)/t20?,23?,24-,25-/m1/s1
• InChIKey: XRQGENZDIQBNRO-WANAXYPZSA-N
• XLogP: 8.30
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.82
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine?

The IUPAC name of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine (CID 59736556) is 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine.

What is the SMILES notation for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine?

The canonical SMILES for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine is CC(Nc1ncnc2c1ncn2[C@H]1CC(O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1)c1ccc(I)cc1.

What is the InChIKey of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine?

The InChIKey is XRQGENZDIQBNRO-WANAXYPZSA-N. The full InChI is InChI=1S/C30H48IN5O3Si2/c1-20(21-12-14-22(31)15-13-21)35-27-26-28(33-18-32-27)36(19-34-26)25-16-23(39-41(10,11)30(5,6)7)24(38-25)17-37-40(8,9)29(2,3)4/h12-15,18-20,23-25H,16-17H2,1-11H3,(H,32,33,35)/t20?,23?,24-,25-/m1/s1.

What are the key properties of 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine?

9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine has a molecular weight of 709.82 g/mol, XLogP of 8.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[1-(4-iodophenyl)ethyl]purin-6-amine is sourced from PubChem (CID 59736556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).