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

C29H46IN5O3Si2 — CID 59736557

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

9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]purin-6-amine (PubChem CID 59736557) has the molecular formula C29H46IN5O3Si2 and a molecular weight of 695.80 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-[(4-iodophenyl)methyl]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-[(4-iodophenyl)methyl]purin-6-amine
• PubChem CID: 59736557
• Molecular Formula: C29H46IN5O3Si2
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.22
• IUPAC Name: 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]purin-6-amine
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)CC1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H46IN5O3Si2/c1-28(2,3)39(7,8)36-17-23-22(38-40(9,10)29(4,5)6)15-24(37-23)35-19-34-25-26(32-18-33-27(25)35)31-16-20-11-13-21(30)14-12-20/h11-14,18-19,22-24H,15-17H2,1-10H3,(H,31,32,33)/t22?,23-,24-/m1/s1
• InChIKey: GLDOIMXBCPFNSC-HEYJASKDSA-N
• XLogP: 7.74
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	7.74
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-[(4-iodophenyl)methyl]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-[(4-iodophenyl)methyl]purin-6-amine (CID 59736557) is 9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]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-[(4-iodophenyl)methyl]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-[(4-iodophenyl)methyl]purin-6-amine is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)ncnc32)CC1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is GLDOIMXBCPFNSC-HEYJASKDSA-N. The full InChI is InChI=1S/C29H46IN5O3Si2/c1-28(2,3)39(7,8)36-17-23-22(38-40(9,10)29(4,5)6)15-24(37-23)35-19-34-25-26(32-18-33-27(25)35)31-16-20-11-13-21(30)14-12-20/h11-14,18-19,22-24H,15-17H2,1-10H3,(H,31,32,33)/t22?,23-,24-/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-[(4-iodophenyl)methyl]purin-6-amine?

9-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[(4-iodophenyl)methyl]purin-6-amine has a molecular weight of 695.80 g/mol, XLogP of 7.74, 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-[(4-iodophenyl)methyl]purin-6-amine is sourced from PubChem (CID 59736557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).