N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide

C32H39N5O4Si — CID 174151397

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

N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 174151397) has the molecular formula C32H39N5O4Si and a molecular weight of 585.78 g/mol. Its IUPAC name is N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 174151397
• Molecular Formula: C32H39N5O4Si
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](O[Si](C)(C)C(C)(C)C)C1C
• InChI: InChI=1S/C32H39N5O4Si/c1-8-24-21(2)26(41-42(6,7)32(3,4)5)31(40-24)36-20-35-25-27(36)33-19-34-28(25)37(29(38)22-15-11-9-12-16-22)30(39)23-17-13-10-14-18-23/h9-21,24,26,31H,8H2,1-7H3/t21?,24-,26+,31-/m1/s1
• InChIKey: NFLCSEMLRFWGHC-UNZKMCDVSA-N
• XLogP: 6.65
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 174151397) is N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide is CC[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](O[Si](C)(C)C(C)(C)C)C1C.

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

The InChIKey is NFLCSEMLRFWGHC-UNZKMCDVSA-N. The full InChI is InChI=1S/C32H39N5O4Si/c1-8-24-21(2)26(41-42(6,7)32(3,4)5)31(40-24)36-20-35-25-27(36)33-19-34-28(25)37(29(38)22-15-11-9-12-16-22)30(39)23-17-13-10-14-18-23/h9-21,24,26,31H,8H2,1-7H3/t21?,24-,26+,31-/m1/s1.

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

N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 585.78 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 174151397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).