N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide

C47H53N14O11PS — CID 170654969

About N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 170654969) has the molecular formula C47H53N14O11PS and a molecular weight of 1053.07 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)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 170654969
• Molecular Formula: C47H53N14O11PS
• Molecular Weight: 1053.07 g/mol
• Exact Mass: 1052.35
• IUPAC Name: N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP(=NS(=O)(=O)c1nccn1C)(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/C47H53N14O11PS/c1-29(2)66-23-35-34(22-38(70-35)61-28-55-40-42(51-26-53-44(40)61)57-46(63)32-15-11-8-12-16-32)72-73(67-20-18-48-5,58-74(64,65)47-49-17-19-59(47)6)68-24-36-33(69-30(3)4)21-37(71-36)60-27-54-39-41(50-25-52-43(39)60)56-45(62)31-13-9-7-10-14-31/h7-17,19,25-30,33-38H,18,20-24H2,1-4,6H3,(H,50,52,56,62)(H,51,53,57,63)/t33-,34-,35?,36?,37?,38?,73?/m1/s1
• InChIKey: ZNHLMLUANVVYLO-AORRNBIMSA-N
• XLogP: 6.37
• TPSA: 278.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.07
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (CID 170654969) is N-[9-[(4R)-5-[[[(3R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide is [C-]#[N+]CCOP(=NS(=O)(=O)c1nccn1C)(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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is ZNHLMLUANVVYLO-AORRNBIMSA-N. The full InChI is InChI=1S/C47H53N14O11PS/c1-29(2)66-23-35-34(22-38(70-35)61-28-55-40-42(51-26-53-44(40)61)57-46(63)32-15-11-8-12-16-32)72-73(67-20-18-48-5,58-74(64,65)47-49-17-19-59(47)6)68-24-36-33(69-30(3)4)21-37(71-36)60-27-54-39-41(50-25-52-43(39)60)56-45(62)31-13-9-7-10-14-31/h7-17,19,25-30,33-38H,18,20-24H2,1-4,6H3,(H,50,52,56,62)(H,51,53,57,63)/t33-,34-,35?,36?,37?,38?,73?/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)-(1-methylimidazol-2-yl)sulfonylimino-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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1053.07 g/mol, XLogP of 6.37, 21 rotatable bonds, 2 hydrogen bond donors, and 21 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)-(1-methylimidazol-2-yl)sulfonylimino-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 170654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).