9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine

C30H48N6O6Si2 — CID 11114928

About 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine

9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine (PubChem CID 11114928) has the molecular formula C30H48N6O6Si2 and a molecular weight of 644.92 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine.

Molecular Properties

• Compound Name: 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
• PubChem CID: 11114928
• Molecular Formula: C30H48N6O6Si2
• Molecular Weight: 644.92 g/mol
• Exact Mass: 644.32
• IUPAC Name: 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H48N6O6Si2/c1-29(2,3)43(7,8)40-18-23-22(42-44(9,10)30(4,5)6)17-24(41-23)35-19-32-25-26(35)33-28(31)34-27(25)39-16-15-20-11-13-21(14-12-20)36(37)38/h11-14,19,22-24H,15-18H2,1-10H3,(H2,31,33,34)/t22-,23+,24+/m0/s1
• InChIKey: ZYZPVQMYACLTHX-RBZQAINGSA-N
• XLogP: 6.64
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine (CID 11114928) is 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine.

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

The canonical SMILES for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is ZYZPVQMYACLTHX-RBZQAINGSA-N. The full InChI is InChI=1S/C30H48N6O6Si2/c1-29(2,3)43(7,8)40-18-23-22(42-44(9,10)30(4,5)6)17-24(41-23)35-19-32-25-26(35)33-28(31)34-27(25)39-16-15-20-11-13-21(14-12-20)36(37)38/h11-14,19,22-24H,15-18H2,1-10H3,(H2,31,33,34)/t22-,23+,24+/m0/s1.

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

9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine has a molecular weight of 644.92 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine is sourced from PubChem (CID 11114928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).