N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide

C41H43N5O6Si — CID 102410891

About N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 102410891) has the molecular formula C41H43N5O6Si and a molecular weight of 729.91 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 102410891
• Molecular Formula: C41H43N5O6Si
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.30
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1
• InChI: InChI=1S/C41H43N5O6Si/c1-41(2,3)53(31-16-10-6-11-17-31,32-18-12-7-13-19-32)51-25-33-35(47)36(50-24-28-20-22-30(49-4)23-21-28)40(52-33)46-27-44-34-37(42-26-43-38(34)46)45-39(48)29-14-8-5-9-15-29/h5-23,26-27,33,35-36,40,47H,24-25H2,1-4H3,(H,42,43,45,48)/t33-,35-,36-,40-/m1/s1
• InChIKey: YCUPTCUTLQTZSH-MUMPVVMASA-N
• XLogP: 5.51
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide (CID 102410891) is N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is YCUPTCUTLQTZSH-MUMPVVMASA-N. The full InChI is InChI=1S/C41H43N5O6Si/c1-41(2,3)53(31-16-10-6-11-17-31,32-18-12-7-13-19-32)51-25-33-35(47)36(50-24-28-20-22-30(49-4)23-21-28)40(52-33)46-27-44-34-37(42-26-43-38(34)46)45-39(48)29-14-8-5-9-15-29/h5-23,26-27,33,35-36,40,47H,24-25H2,1-4H3,(H,42,43,45,48)/t33-,35-,36-,40-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 729.91 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 102410891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).