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

C40H68N6O8Si3 — CID 166465033

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

[2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate (PubChem CID 166465033) has the molecular formula C40H68N6O8Si3 and a molecular weight of 845.28 g/mol. Its IUPAC name is [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
• PubChem CID: 166465033
• Molecular Formula: C40H68N6O8Si3
• Molecular Weight: 845.28 g/mol
• Exact Mass: 844.44
• IUPAC Name: [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
• SMILES: CC(C)(CCc1ccccc1[N+](=O)[O-])OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H68N6O8Si3/c1-37(2,3)55(12,13)50-24-29-31(53-56(14,15)38(4,5)6)32(54-57(16,17)39(7,8)9)35(51-29)45-26-43-30-33(41-25-42-34(30)45)44-36(47)52-40(10,11)23-22-27-20-18-19-21-28(27)46(48)49/h18-21,25-26,29,31-32,35H,22-24H2,1-17H3,(H,41,42,44,47)/t29-,31-,32-,35-/m1/s1
• InChIKey: JKDONZWRPMZHIN-QSYCCZFCSA-N
• XLogP: 10.39
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.28
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate?

The IUPAC name of [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate (CID 166465033) is [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate.

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

The canonical SMILES for [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate is CC(C)(CCc1ccccc1[N+](=O)[O-])OC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is JKDONZWRPMZHIN-QSYCCZFCSA-N. The full InChI is InChI=1S/C40H68N6O8Si3/c1-37(2,3)55(12,13)50-24-29-31(53-56(14,15)38(4,5)6)32(54-57(16,17)39(7,8)9)35(51-29)45-26-43-30-33(41-25-42-34(30)45)44-36(47)52-40(10,11)23-22-27-20-18-19-21-28(27)46(48)49/h18-21,25-26,29,31-32,35H,22-24H2,1-17H3,(H,41,42,44,47)/t29-,31-,32-,35-/m1/s1.

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

[2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 845.28 g/mol, XLogP of 10.39, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-(2-nitrophenyl)butan-2-yl] N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 166465033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).