N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide

C46H55N12O12PS — CID 170654973

About N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 170654973) has the molecular formula C46H55N12O12PS and a molecular weight of 1031.06 g/mol. Its IUPAC name is N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 170654973
• Molecular Formula: C46H55N12O12PS
• Molecular Weight: 1031.06 g/mol
• Exact Mass: 1030.35
• IUPAC Name: N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP(=NS(=O)(=O)CCOC)(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(C)C
• InChI: InChI=1S/C46H55N12O12PS/c1-29(2)64-23-35-34(22-38(68-35)58-28-53-40-42(49-26-51-44(40)58)55-46(60)32-15-11-8-12-16-32)70-71(65-18-17-47-5,56-72(61,62)20-19-63-6)66-24-36-33(67-30(3)4)21-37(69-36)57-27-52-39-41(48-25-50-43(39)57)54-45(59)31-13-9-7-10-14-31/h7-16,25-30,33-38H,17-24H2,1-4,6H3,(H,48,50,54,59)(H,49,51,55,60)/t33-,34-,35?,36?,37?,38?,71?/m1/s1
• InChIKey: LVYLCGPHCMABAE-FWFYJLHASA-N
• XLogP: 6.22
• TPSA: 270.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.06
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (CID 170654973) is N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP(=NS(=O)(=O)CCOC)(OCC1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1CC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC1COC(C)C.

What is the InChIKey of N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LVYLCGPHCMABAE-FWFYJLHASA-N. The full InChI is InChI=1S/C46H55N12O12PS/c1-29(2)64-23-35-34(22-38(68-35)58-28-53-40-42(49-26-51-44(40)58)55-46(60)32-15-11-8-12-16-32)70-71(65-18-17-47-5,56-72(61,62)20-19-63-6)66-24-36-33(67-30(3)4)21-37(69-36)57-27-52-39-41(48-25-50-43(39)57)54-45(59)31-13-9-7-10-14-31/h7-16,25-30,33-38H,17-24H2,1-4,6H3,(H,48,50,54,59)(H,49,51,55,60)/t33-,34-,35?,36?,37?,38?,71?/m1/s1.

What are the key properties of N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1031.06 g/mol, XLogP of 6.22, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(2-methoxyethylsulfonylimino)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 170654973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).