N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine

C35H61N5O4Si3 — CID 135015311

About N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine

N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine (PubChem CID 135015311) has the molecular formula C35H61N5O4Si3 and a molecular weight of 700.16 g/mol. Its IUPAC name is N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
• PubChem CID: 135015311
• Molecular Formula: C35H61N5O4Si3
• Molecular Weight: 700.16 g/mol
• Exact Mass: 699.40
• IUPAC Name: N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H61N5O4Si3/c1-33(2,3)45(10,11)41-22-26-28(43-46(12,13)34(4,5)6)29(44-47(14,15)35(7,8)9)32(42-26)40-24-39-27-30(37-23-38-31(27)40)36-21-25-19-17-16-18-20-25/h16-20,23-24,26,28-29,32H,21-22H2,1-15H3,(H,36,37,38)/t26-,28?,29?,32-/m1/s1
• InChIKey: JOGAOIJXZPGLCL-DLAWUUKPSA-N
• XLogP: 9.14
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.16
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine?

The IUPAC name of N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine (CID 135015311) is N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine.

What is the SMILES notation for N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine?

The canonical SMILES for N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine?

The InChIKey is JOGAOIJXZPGLCL-DLAWUUKPSA-N. The full InChI is InChI=1S/C35H61N5O4Si3/c1-33(2,3)45(10,11)41-22-26-28(43-46(12,13)34(4,5)6)29(44-47(14,15)35(7,8)9)32(42-26)40-24-39-27-30(37-23-38-31(27)40)36-21-25-19-17-16-18-20-25/h16-20,23-24,26,28-29,32H,21-22H2,1-15H3,(H,36,37,38)/t26-,28?,29?,32-/m1/s1.

What are the key properties of N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine?

N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine has a molecular weight of 700.16 g/mol, XLogP of 9.14, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 135015311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).