N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

C42H46N11O6P — CID 153436050

About N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 153436050) has the molecular formula C42H46N11O6P and a molecular weight of 832.88 g/mol. Its IUPAC name is N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 153436050
• Molecular Formula: C42H46N11O6P
• Molecular Weight: 832.88 g/mol
• Exact Mass: 832.34
• IUPAC Name: N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Nc4cc(-c5nnc(-c6ccccc6)o5)ccc4NC(C)=O)nc32)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C
• InChI: InChI=1S/C42H46N11O6P/c1-25(2)53(26(3)4)60(56-21-20-43-7)59-34-23-35(57-27(34)5)52-24-44-36-37(47-39(55)29-14-10-8-11-15-29)48-42(49-38(36)52)46-33-22-31(18-19-32(33)45-28(6)54)41-51-50-40(58-41)30-16-12-9-13-17-30/h8-19,22,24-27,34-35H,20-21,23H2,1-6H3,(H,45,54)(H2,46,47,48,49,55)/t27-,34?,35-,60?/m1/s1/i5D
• InChIKey: FMSGSGTXNMFYPZ-CEJLPRQVSA-N
• XLogP: 8.47
• TPSA: 188.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.88
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 153436050) is N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is [2H]C[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)nc(Nc4cc(-c5nnc(-c6ccccc6)o5)ccc4NC(C)=O)nc32)CC1OP(OCC[N+]#[C-])N(C(C)C)C(C)C.

What is the InChIKey of N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is FMSGSGTXNMFYPZ-CEJLPRQVSA-N. The full InChI is InChI=1S/C42H46N11O6P/c1-25(2)53(26(3)4)60(56-21-20-43-7)59-34-23-35(57-27(34)5)52-24-44-36-37(47-39(55)29-14-10-8-11-15-29)48-42(49-38(36)52)46-33-22-31(18-19-32(33)45-28(6)54)41-51-50-40(58-41)30-16-12-9-13-17-30/h8-19,22,24-27,34-35H,20-21,23H2,1-6H3,(H,45,54)(H2,46,47,48,49,55)/t27-,34?,35-,60?/m1/s1/i5D.

What are the key properties of N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide?

N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 832.88 g/mol, XLogP of 8.47, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-acetamido-5-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]-9-[(2R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 153436050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).