N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide

C23H30N8O4Si — CID 136810715

About N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide

N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide (PubChem CID 136810715) has the molecular formula C23H30N8O4Si and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
• PubChem CID: 136810715
• Molecular Formula: C23H30N8O4Si
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4)nc32)C[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C23H30N8O4Si/c1-23(2,3)36(4,5)34-12-16-15(29-30-24)11-17(35-16)31-13-25-18-19(31)26-22(28-21(18)33)27-20(32)14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H2,26,27,28,32,33)/t15-,16+,17+/m0/s1
• InChIKey: MVHUSIPLZUNDBK-GVDBMIGSSA-N
• XLogP: 4.36
• TPSA: 159.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide (CID 136810715) is N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)c4ccccc4)nc32)C[C@@H]1N=[N+]=[N-].

What is the InChIKey of N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The InChIKey is MVHUSIPLZUNDBK-GVDBMIGSSA-N. The full InChI is InChI=1S/C23H30N8O4Si/c1-23(2,3)36(4,5)34-12-16-15(29-30-24)11-17(35-16)31-13-25-18-19(31)26-22(28-21(18)33)27-20(32)14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3,(H2,26,27,28,32,33)/t15-,16+,17+/m0/s1.

What are the key properties of N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide has a molecular weight of 510.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide is sourced from PubChem (CID 136810715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).