N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

C53H65N8O11PS — CID 135547579

About N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 135547579) has the molecular formula C53H65N8O11PS and a molecular weight of 1053.19 g/mol. Its IUPAC name is N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 135547579
• Molecular Formula: C53H65N8O11PS
• Molecular Weight: 1053.19 g/mol
• Exact Mass: 1052.42
• IUPAC Name: N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OCOCCS(=O)(=O)c3ccc(C)cc3)[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H65N8O11PS/c1-36(2)61(37(3)4)73(70-29-13-28-54)72-47-45(32-69-53(39-14-11-10-12-15-39,40-18-22-42(65-8)23-19-40)41-20-24-43(66-9)25-21-41)71-51(60-34-55-46-49(60)57-52(58-50(46)62)56-33-59(6)7)48(47)68-35-67-30-31-74(63,64)44-26-16-38(5)17-27-44/h10-12,14-27,33-34,36-37,45,47-48,51H,13,29-32,35H2,1-9H3,(H,57,58,62)/b56-33+/t45-,47-,48-,51-,73?/m1/s1
• InChIKey: XZAUKSRIJHVGEI-HEXMOFOWSA-N
• XLogP: 8.07
• TPSA: 214.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.19
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide (CID 135547579) is N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(/N=C/N(C)C)nc43)[C@H](OCOCCS(=O)(=O)c3ccc(C)cc3)[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]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is XZAUKSRIJHVGEI-HEXMOFOWSA-N. The full InChI is InChI=1S/C53H65N8O11PS/c1-36(2)61(37(3)4)73(70-29-13-28-54)72-47-45(32-69-53(39-14-11-10-12-15-39,40-18-22-42(65-8)23-19-40)41-20-24-43(66-9)25-21-41)71-51(60-34-55-46-49(60)57-52(58-50(46)62)56-33-59(6)7)48(47)68-35-67-30-31-74(63,64)44-26-16-38(5)17-27-44/h10-12,14-27,33-34,36-37,45,47-48,51H,13,29-32,35H2,1-9H3,(H,57,58,62)/b56-33+/t45-,47-,48-,51-,73?/m1/s1.

What are the key properties of N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 1053.19 g/mol, XLogP of 8.07, 26 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-[2-(4-methylphenyl)sulfonylethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 135547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).