N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C43H45N5O4Si — CID 10556841

About N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10556841) has the molecular formula C43H45N5O4Si and a molecular weight of 723.95 g/mol. Its IUPAC name is N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 10556841
• Molecular Formula: C43H45N5O4Si
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.32
• IUPAC Name: N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H45N5O4Si/c1-30-35(27-50-43(32-21-13-8-14-22-32,33-23-15-9-16-24-33)34-25-17-10-18-26-34)51-41(37(30)52-53(5,6)42(2,3)4)48-29-46-36-38(44-28-45-39(36)48)47-40(49)31-19-11-7-12-20-31/h7-26,28-29,35,37,41H,1,27H2,2-6H3,(H,44,45,47,49)/t35-,37-,41-/m1/s1
• InChIKey: DLQGDWULDRZHSC-XPISCRBJSA-N
• XLogP: 8.93
• TPSA: 100.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 10556841) is N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is DLQGDWULDRZHSC-XPISCRBJSA-N. The full InChI is InChI=1S/C43H45N5O4Si/c1-30-35(27-50-43(32-21-13-8-14-22-32,33-23-15-9-16-24-33)34-25-17-10-18-26-34)51-41(37(30)52-53(5,6)42(2,3)4)48-29-46-36-38(44-28-45-39(36)48)47-40(49)31-19-11-7-12-20-31/h7-26,28-29,35,37,41H,1,27H2,2-6H3,(H,44,45,47,49)/t35-,37-,41-/m1/s1.

What are the key properties of N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 723.95 g/mol, XLogP of 8.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10556841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).