[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

C41H31F3N9O10P — CID 101476920

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 101476920) has the molecular formula C41H31F3N9O10P and a molecular weight of 897.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 101476920
• Molecular Formula: C41H31F3N9O10P
• Molecular Weight: 897.72 g/mol
• Exact Mass: 897.19
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
• SMILES: N#CCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)On1nnc2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C41H31F3N9O10P/c42-41(43,44)28-17-18-29-30(21-28)53(51-50-29)63-64(57,58-20-10-19-45)59-22-31-33(61-39(55)26-13-6-2-7-14-26)34(62-40(56)27-15-8-3-9-16-27)38(60-31)52-24-48-32-35(46-23-47-36(32)52)49-37(54)25-11-4-1-5-12-25/h1-9,11-18,21,23-24,31,33-34,38H,10,20,22H2,(H,46,47,49,54)/t31-,33-,34-,38-,64?/m1/s1
• InChIKey: ZBCBYPMONLISPL-SPQPOBKZSA-N
• XLogP: 6.37
• TPSA: 233.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 101476920) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is N#CCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)On1nnc2ccc(C(F)(F)F)cc21.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The InChIKey is ZBCBYPMONLISPL-SPQPOBKZSA-N. The full InChI is InChI=1S/C41H31F3N9O10P/c42-41(43,44)28-17-18-29-30(21-28)53(51-50-29)63-64(57,58-20-10-19-45)59-22-31-33(61-39(55)26-13-6-2-7-14-26)34(62-40(56)27-15-8-3-9-16-27)38(60-31)52-24-48-32-35(46-23-47-36(32)52)49-37(54)25-11-4-1-5-12-25/h1-9,11-18,21,23-24,31,33-34,38H,10,20,22H2,(H,46,47,49,54)/t31-,33-,34-,38-,64?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate?

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 897.72 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-[[2-cyanoethoxy-[6-(trifluoromethyl)benzotriazol-1-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 101476920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).