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

C22H40N8O3Si2 — CID 91182722

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

9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine (PubChem CID 91182722) has the molecular formula C22H40N8O3Si2 and a molecular weight of 520.79 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine
• PubChem CID: 91182722
• Molecular Formula: C22H40N8O3Si2
• Molecular Weight: 520.79 g/mol
• Exact Mass: 520.28
• IUPAC Name: 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H40N8O3Si2/c1-21(2,3)34(7,8)32-16-14(11-28-29-24)31-20(17(16)33-35(9,10)22(4,5)6)30-13-27-15-18(23)25-12-26-19(15)30/h12-14,16-17,20H,11H2,1-10H3,(H2,23,25,26)/t14-,16-,17-,20-/m1/s1
• InChIKey: FOZANGPSKPUUFG-WVSUBDOOSA-N
• XLogP: 5.40
• TPSA: 146.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine (CID 91182722) is 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine.

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

The canonical SMILES for 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CN=[N+]=[N-])O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is FOZANGPSKPUUFG-WVSUBDOOSA-N. The full InChI is InChI=1S/C22H40N8O3Si2/c1-21(2,3)34(7,8)32-16-14(11-28-29-24)31-20(17(16)33-35(9,10)22(4,5)6)30-13-27-15-18(23)25-12-26-19(15)30/h12-14,16-17,20H,11H2,1-10H3,(H2,23,25,26)/t14-,16-,17-,20-/m1/s1.

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

9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine has a molecular weight of 520.79 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 91182722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).