N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

C53H66N7O8PSi — CID 102412796

About N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 102412796) has the molecular formula C53H66N7O8PSi and a molecular weight of 988.21 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 102412796
• Molecular Formula: C53H66N7O8PSi
• Molecular Weight: 988.21 g/mol
• Exact Mass: 987.45
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(64-32-18-31-54)65-33-44-46(67-53(39-21-16-13-17-22-39,40-23-27-42(62-8)28-24-40)41-25-29-43(63-9)30-26-41)47(68-70(10,11)52(5,6)7)51(66-44)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h12-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
• InChIKey: LKKBOWOULSPXLM-RFMFGJHUSA-N
• XLogP: 11.05
• TPSA: 164.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.21
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide (CID 102412796) is N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LKKBOWOULSPXLM-RFMFGJHUSA-N. The full InChI is InChI=1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(64-32-18-31-54)65-33-44-46(67-53(39-21-16-13-17-22-39,40-23-27-42(62-8)28-24-40)41-25-29-43(63-9)30-26-41)47(68-70(10,11)52(5,6)7)51(66-44)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h12-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 988.21 g/mol, XLogP of 11.05, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 102412796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).