(1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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

C40H66Cl3N5O6Si3 — CID 10440785

About (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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

(1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 10440785) has the molecular formula C40H66Cl3N5O6Si3 and a molecular weight of 903.61 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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: (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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: 10440785
• Molecular Formula: C40H66Cl3N5O6Si3
• Molecular Weight: 903.61 g/mol
• Exact Mass: 901.34
• IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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)(OC(=O)N(Cc1ccccc1)c1ncnc2c1ncn2[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)C(Cl)(Cl)Cl
• InChI: InChI=1S/C40H66Cl3N5O6Si3/c1-36(2,3)55(12,13)50-24-28-30(53-56(14,15)37(4,5)6)31(54-57(16,17)38(7,8)9)34(51-28)48-26-46-29-32(44-25-45-33(29)48)47(23-27-21-19-18-20-22-27)35(49)52-39(10,11)40(41,42)43/h18-22,25-26,28,30-31,34H,23-24H2,1-17H3/t28-,30-,31-,34-/m1/s1
• InChIKey: FIQYOIUZRXJXHP-UTBAFCPYSA-N
• XLogP: 11.82
• TPSA: 110.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.61
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 10440785) is (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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)(OC(=O)N(Cc1ccccc1)c1ncnc2c1ncn2[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)C(Cl)(Cl)Cl.

What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 FIQYOIUZRXJXHP-UTBAFCPYSA-N. The full InChI is InChI=1S/C40H66Cl3N5O6Si3/c1-36(2,3)55(12,13)50-24-28-30(53-56(14,15)37(4,5)6)31(54-57(16,17)38(7,8)9)34(51-28)48-26-46-29-32(44-25-45-33(29)48)47(23-27-21-19-18-20-22-27)35(49)52-39(10,11)40(41,42)43/h18-22,25-26,28,30-31,34H,23-24H2,1-17H3/t28-,30-,31-,34-/m1/s1.

What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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?

(1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 903.61 g/mol, XLogP of 11.82, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-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 10440785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).