N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide

C30H44N6O4Si2 — CID 175677736

About N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide (PubChem CID 175677736) has the molecular formula C30H44N6O4Si2 and a molecular weight of 608.89 g/mol. Its IUPAC name is N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 175677736
• Molecular Formula: C30H44N6O4Si2
• Molecular Weight: 608.89 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@]1(C#N)O[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H44N6O4Si2/c1-28(2,3)41(7,8)38-18-30(17-31)22(40-42(9,10)29(4,5)6)16-23(39-30)36-20-34-24-25(32-19-33-26(24)36)35-27(37)21-14-12-11-13-15-21/h11-15,19-20,22-23H,16,18H2,1-10H3,(H,32,33,35,37)/t22-,23+,30+/m1/s1
• InChIKey: KYHVMLUTFYBCNQ-HFZPWKHCSA-N
• XLogP: 6.67
• TPSA: 124.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide (CID 175677736) is N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide.

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

The canonical SMILES for N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@]1(C#N)O[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is KYHVMLUTFYBCNQ-HFZPWKHCSA-N. The full InChI is InChI=1S/C30H44N6O4Si2/c1-28(2,3)41(7,8)38-18-30(17-31)22(40-42(9,10)29(4,5)6)16-23(39-30)36-20-34-24-25(32-19-33-26(24)36)35-27(37)21-14-12-11-13-15-21/h11-15,19-20,22-23H,16,18H2,1-10H3,(H,32,33,35,37)/t22-,23+,30+/m1/s1.

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

N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 608.89 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanooxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 175677736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).