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

C45H51N12O10P — CID 164792922

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

N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 164792922) has the molecular formula C45H51N12O10P and a molecular weight of 950.95 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 164792922
• Molecular Formula: C45H51N12O10P
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.36
• IUPAC Name: N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [C-]#[N+]CCOP(=NC(C)=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1OC(C)C)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(C)C
• InChI: InChI=1S/C45H51N12O10P/c1-27(2)61-21-34-33(20-37(65-34)57-26-52-39-41(48-24-50-43(39)57)54-45(60)31-15-11-8-12-16-31)67-68(55-29(5)58,62-18-17-46-6)63-22-35-32(64-28(3)4)19-36(66-35)56-25-51-38-40(47-23-49-42(38)56)53-44(59)30-13-9-7-10-14-30/h7-16,23-28,32-37H,17-22H2,1-5H3,(H,47,49,53,59)(H,48,50,54,60)/t32-,33-,34-,35-,36-,37-,68?/m1/s1
• InChIKey: QMAWKMUKDVCPST-GHQAEMOMSA-N
• XLogP: 6.79
• TPSA: 243.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide (CID 164792922) is N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide.

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

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

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

The InChIKey is QMAWKMUKDVCPST-GHQAEMOMSA-N. The full InChI is InChI=1S/C45H51N12O10P/c1-27(2)61-21-34-33(20-37(65-34)57-26-52-39-41(48-24-50-43(39)57)54-45(60)31-15-11-8-12-16-31)67-68(55-29(5)58,62-18-17-46-6)63-22-35-32(64-28(3)4)19-36(66-35)56-25-51-38-40(47-23-49-42(38)56)53-44(59)30-13-9-7-10-14-30/h7-16,23-28,32-37H,17-22H2,1-5H3,(H,47,49,53,59)(H,48,50,54,60)/t32-,33-,34-,35-,36-,37-,68?/m1/s1.

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

N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 950.95 g/mol, XLogP of 6.79, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4R,5R)-5-[[acetylimino-[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)-λ5-phosphanyl]oxymethyl]-4-propan-2-yloxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 164792922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).