N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide

C43H45N5O5Si — CID 14805390

About N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide (PubChem CID 14805390) has the molecular formula C43H45N5O5Si and a molecular weight of 739.95 g/mol. Its IUPAC name is N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide
• PubChem CID: 14805390
• Molecular Formula: C43H45N5O5Si
• Molecular Weight: 739.95 g/mol
• Exact Mass: 739.32
• IUPAC Name: N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OCC2=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H45N5O5Si/c1-42(2,3)54(5,6)53-36-26-35(52-41(36)48-29-46-37-38(44-28-45-39(37)48)47-40(49)30-16-10-7-11-17-30)27-51-43(31-18-12-8-13-19-31,32-20-14-9-15-21-32)33-22-24-34(50-4)25-23-33/h7-26,28-29,36,41H,27H2,1-6H3,(H,44,45,47,49)/t36-,41-/m1/s1
• InChIKey: JIXMFNNNFJMHNS-PDGFCRNHSA-N
• XLogP: 8.90
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.95
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide (CID 14805390) is N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide is COc1ccc(C(OCC2=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The InChIKey is JIXMFNNNFJMHNS-PDGFCRNHSA-N. The full InChI is InChI=1S/C43H45N5O5Si/c1-42(2,3)54(5,6)53-36-26-35(52-41(36)48-29-46-37-38(44-28-45-39(37)48)47-40(49)30-16-10-7-11-17-30)27-51-43(31-18-12-8-13-19-31,32-20-14-9-15-21-32)33-22-24-34(50-4)25-23-33/h7-26,28-29,36,41H,27H2,1-6H3,(H,44,45,47,49)/t36-,41-/m1/s1.

What are the key properties of N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide has a molecular weight of 739.95 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 14805390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).