N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide

C53H66N7O6PSi — CID 155673839

About N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide

N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide (PubChem CID 155673839) has the molecular formula C53H66N7O6PSi and a molecular weight of 956.21 g/mol. Its IUPAC name is N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide
• PubChem CID: 155673839
• Molecular Formula: C53H66N7O6PSi
• Molecular Weight: 956.21 g/mol
• Exact Mass: 955.46
• IUPAC Name: N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(O[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](N(CCC#N)P(=O)(C(C)C)C(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H66N7O6PSi/c1-36(2)67(62,37(3)4)60(32-18-31-54)47-44(59-35-57-46-49(55-34-56-50(46)59)58-51(61)38-19-14-12-15-20-38)33-45(48(47)66-68(10,11)52(5,6)7)65-53(39-21-16-13-17-22-39,40-23-27-42(63-8)28-24-40)41-25-29-43(64-9)30-26-41/h12-17,19-30,34-37,44-45,47-48H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,45+,47+,48+/m1/s1
• InChIKey: BREUSWUASWGCMW-BDBPGYHESA-N
• XLogP: 11.49
• TPSA: 153.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.21
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide (CID 155673839) is N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide is COc1ccc(C(O[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](N(CCC#N)P(=O)(C(C)C)C(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide?

The InChIKey is BREUSWUASWGCMW-BDBPGYHESA-N. The full InChI is InChI=1S/C53H66N7O6PSi/c1-36(2)67(62,37(3)4)60(32-18-31-54)47-44(59-35-57-46-49(55-34-56-50(46)59)58-51(61)38-19-14-12-15-20-38)33-45(48(47)66-68(10,11)52(5,6)7)65-53(39-21-16-13-17-22-39,40-23-27-42(63-8)28-24-40)41-25-29-43(64-9)30-26-41/h12-17,19-30,34-37,44-45,47-48H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,45+,47+,48+/m1/s1.

What are the key properties of N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide?

N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide has a molecular weight of 956.21 g/mol, XLogP of 11.49, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(1R,2S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxy-2-[2-cyanoethyl-di(propan-2-yl)phosphorylamino]cyclopentyl]purin-6-yl]benzamide is sourced from PubChem (CID 155673839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).