[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C41H71N5O6SSi2 — CID 11147198

About [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 11147198) has the molecular formula C41H71N5O6SSi2 and a molecular weight of 818.29 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]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• PubChem CID: 11147198
• Molecular Formula: C41H71N5O6SSi2
• Molecular Weight: 818.29 g/mol
• Exact Mass: 817.47
• IUPAC Name: [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
• SMILES: CC(C)CNc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c2n1
• InChI: InChI=1S/C41H71N5O6SSi2/c1-25(2)22-42-39-44-37-35(38(45-39)51-53(47,48)36-30(27(5)6)19-29(26(3)4)20-31(36)28(7)8)43-24-46(37)34-21-32(52-55(17,18)41(12,13)14)33(50-34)23-49-54(15,16)40(9,10)11/h19-20,24-28,32-34H,21-23H2,1-18H3,(H,42,44,45)/t32-,33+,34+/m0/s1
• InChIKey: MTAORNVCVMIMLY-LBFZIJHGSA-N
• XLogP: 10.73
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.29
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The IUPAC name of [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 11147198) is [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

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]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

The canonical SMILES for [9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)CNc1nc(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ncn([C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c2n1.

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

The InChIKey is MTAORNVCVMIMLY-LBFZIJHGSA-N. The full InChI is InChI=1S/C41H71N5O6SSi2/c1-25(2)22-42-39-44-37-35(38(45-39)51-53(47,48)36-30(27(5)6)19-29(26(3)4)20-31(36)28(7)8)43-24-46(37)34-21-32(52-55(17,18)41(12,13)14)33(50-34)23-49-54(15,16)40(9,10)11/h19-20,24-28,32-34H,21-23H2,1-18H3,(H,42,44,45)/t32-,33+,34+/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]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?

[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 818.29 g/mol, XLogP of 10.73, 15 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]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 11147198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).