N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C51H70N7O9PSi — CID 135410150

About N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 135410150) has the molecular formula C51H70N7O9PSi and a molecular weight of 984.22 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 135410150
• Molecular Formula: C51H70N7O9PSi
• Molecular Weight: 984.22 g/mol
• Exact Mass: 983.47
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(C)nc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H70N7O9PSi/c1-32(2)46(59)55-49-54-45-42(47(60)56-49)53-35(7)57(45)48-44(67-69(13,14)50(8,9)10)43(66-68(64-30-18-29-52)58(33(3)4)34(5)6)41(65-48)31-63-51(36-19-16-15-17-20-36,37-21-25-39(61-11)26-22-37)38-23-27-40(62-12)28-24-38/h15-17,19-28,32-34,41,43-44,48H,18,30-31H2,1-14H3,(H2,54,55,56,59,60)/t41-,43-,44-,48-,68?/m1/s1
• InChIKey: BVKTTXBRRDYOEU-MGIZDRFQSA-N
• XLogP: 10.00
• TPSA: 184.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.22
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 135410150) is N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3c(C)nc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is BVKTTXBRRDYOEU-MGIZDRFQSA-N. The full InChI is InChI=1S/C51H70N7O9PSi/c1-32(2)46(59)55-49-54-45-42(47(60)56-49)53-35(7)57(45)48-44(67-69(13,14)50(8,9)10)43(66-68(64-30-18-29-52)58(33(3)4)34(5)6)41(65-48)31-63-51(36-19-16-15-17-20-36,37-21-25-39(61-11)26-22-37)38-23-27-40(62-12)28-24-38/h15-17,19-28,32-34,41,43-44,48H,18,30-31H2,1-14H3,(H2,54,55,56,59,60)/t41-,43-,44-,48-,68?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 984.22 g/mol, XLogP of 10.00, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-8-methyl-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135410150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).