N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide

C59H63N8O9P — CID 101202588

About N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide

N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide (PubChem CID 101202588) has the molecular formula C59H63N8O9P and a molecular weight of 1059.17 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide
• PubChem CID: 101202588
• Molecular Formula: C59H63N8O9P
• Molecular Weight: 1059.17 g/mol
• Exact Mass: 1058.45
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C59H63N8O9P/c1-37(2)67(38(3)4)77(74-33-15-32-60)76-51-48(34-73-59(41-16-11-10-12-17-41,42-24-28-44(71-8)29-25-42)43-26-30-45(72-9)31-27-43)75-57(50(51)66-55(69)46-18-13-14-19-47(46)56(66)70)65-36-63-49-52(61-35-62-53(49)65)64-54(68)39-20-22-40(23-21-39)58(5,6)7/h10-14,16-31,35-38,48,50-51,57H,15,33-34H2,1-9H3,(H,61,62,64,68)/t48-,50-,51-,57-,77?/m1/s1
• InChIKey: LIHPBGFVYVESBT-IGOWBFOWSA-N
• XLogP: 10.63
• TPSA: 192.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.17
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide (CID 101202588) is N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccc(C(C)(C)C)cc5)ncnc43)[C@H](N3C(=O)c4ccccc4C3=O)[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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide?

The InChIKey is LIHPBGFVYVESBT-IGOWBFOWSA-N. The full InChI is InChI=1S/C59H63N8O9P/c1-37(2)67(38(3)4)77(74-33-15-32-60)76-51-48(34-73-59(41-16-11-10-12-17-41,42-24-28-44(71-8)29-25-42)43-26-30-45(72-9)31-27-43)75-57(50(51)66-55(69)46-18-13-14-19-47(46)56(66)70)65-36-63-49-52(61-35-62-53(49)65)64-54(68)39-20-22-40(23-21-39)58(5,6)7/h10-14,16-31,35-38,48,50-51,57H,15,33-34H2,1-9H3,(H,61,62,64,68)/t48-,50-,51-,57-,77?/m1/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide?

N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide has a molecular weight of 1059.17 g/mol, XLogP of 10.63, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]purin-6-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 101202588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).