tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate

C24H29BrF3N6O4+ — CID 146731266

About tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 146731266) has the molecular formula C24H29BrF3N6O4+ and a molecular weight of 602.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate
• PubChem CID: 146731266
• Molecular Formula: C24H29BrF3N6O4+
• Molecular Weight: 602.43 g/mol
• Exact Mass: 601.14
• IUPAC Name: tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[N+]1(C)CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)C1
• InChI: InChI=1S/C24H28BrF3N6O4/c1-23(2,3)38-22(36)34(4)8-7-14(13-34)10-29-20-30-11-17-19(32-20)33(21(35)31-17)12-15-9-16(25)5-6-18(15)37-24(26,27)28/h5-6,9,11,14H,7-8,10,12-13H2,1-4H3,(H-,29,30,31,32,35)/p+1/t14-,34?/m0/s1
• InChIKey: VRYCDASNDDSIMG-NMFPIUAVSA-O
• XLogP: 4.64
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.43
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate (CID 146731266) is tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C)CC[C@@H](CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate?

The InChIKey is VRYCDASNDDSIMG-NMFPIUAVSA-O. The full InChI is InChI=1S/C24H28BrF3N6O4/c1-23(2,3)38-22(36)34(4)8-7-14(13-34)10-29-20-30-11-17-19(32-20)33(21(35)31-17)12-15-9-16(25)5-6-18(15)37-24(26,27)28/h5-6,9,11,14H,7-8,10,12-13H2,1-4H3,(H-,29,30,31,32,35)/p+1/t14-,34?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate?

tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 602.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 146731266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).