[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate

C34H21F9N4O8 — CID 135528235

About [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate

[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 135528235) has the molecular formula C34H21F9N4O8 and a molecular weight of 784.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
• PubChem CID: 135528235
• Molecular Formula: C34H21F9N4O8
• Molecular Weight: 784.54 g/mol
• Exact Mass: 784.12
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H]1OC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H21F9N4O8/c35-32(36,37)19-7-1-4-16(10-19)29(49)52-13-22-24(54-30(50)17-5-2-8-20(11-17)33(38,39)40)25(55-31(51)18-6-3-9-21(12-18)34(41,42)43)28(53-22)47-15-46-23-26(47)44-14-45-27(23)48/h1-12,14-15,22,24-25,28H,13H2,(H,44,45,48)/t22-,24-,25-,28-/m1/s1
• InChIKey: JJSPHYQRQAAMOF-ZYWWQZICSA-N
• XLogP: 6.38
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.54
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate (CID 135528235) is [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H]1OC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate?

The InChIKey is JJSPHYQRQAAMOF-ZYWWQZICSA-N. The full InChI is InChI=1S/C34H21F9N4O8/c35-32(36,37)19-7-1-4-16(10-19)29(49)52-13-22-24(54-30(50)17-5-2-8-20(11-17)33(38,39)40)25(55-31(51)18-6-3-9-21(12-18)34(41,42)43)28(53-22)47-15-46-23-26(47)44-14-45-27(23)48/h1-12,14-15,22,24-25,28H,13H2,(H,44,45,48)/t22-,24-,25-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate?

[(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 784.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-oxo-1H-purin-9-yl)-3,4-bis[[3-(trifluoromethyl)benzoyl]oxy]oxolan-2-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 135528235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).