N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C61H67N8O11PSi — CID 134897175

About N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 134897175) has the molecular formula C61H67N8O11PSi and a molecular weight of 1147.31 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 134897175
• Molecular Formula: C61H67N8O11PSi
• Molecular Weight: 1147.31 g/mol
• Exact Mass: 1146.44
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C61H67N8O11PSi/c1-60(2,3)82(7,8)80-48-35-53(69-39-64-54-55(62-38-63-56(54)69)67-58(71)41-20-14-10-15-21-41)78-50(48)37-76-81(6)79-47-34-52(68-33-32-51(66-59(68)72)65-57(70)40-18-12-9-13-19-40)77-49(47)36-75-61(42-22-16-11-17-23-42,43-24-28-45(73-4)29-25-43)44-26-30-46(74-5)31-27-44/h9-33,38-39,47-50,52-53H,34-37H2,1-8H3,(H,62,63,67,71)(H,65,66,70,72)/t47-,48-,49+,50+,52+,53+,81?/m0/s1
• InChIKey: RRTAZACRBGWDEP-YXTQMJMASA-N
• XLogP: 10.92
• TPSA: 210.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.31
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 134897175) is N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is RRTAZACRBGWDEP-YXTQMJMASA-N. The full InChI is InChI=1S/C61H67N8O11PSi/c1-60(2,3)82(7,8)80-48-35-53(69-39-64-54-55(62-38-63-56(54)69)67-58(71)41-20-14-10-15-21-41)78-50(48)37-76-81(6)79-47-34-52(68-33-32-51(66-59(68)72)65-57(70)40-18-12-9-13-19-40)77-49(47)36-75-61(42-22-16-11-17-23-42,43-24-28-45(73-4)29-25-43)44-26-30-46(74-5)31-27-44/h9-33,38-39,47-50,52-53H,34-37H2,1-8H3,(H,62,63,67,71)(H,65,66,70,72)/t47-,48-,49+,50+,52+,53+,81?/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1147.31 g/mol, XLogP of 10.92, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methoxy-methylphosphanyl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 134897175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).