2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione

C11H17BrN5O3+ — CID 78168785

IUPAC2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(C)(N)CO.CN1C(=O)C2=NC(Br)=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3;6H,3,5H2,1-2H3/q+1;
InChIKeyCITODMOGDOXJKO-UHFFFAOYSA-N
MW347.19 g/mol
LogP-0.46
Rot. Bonds1

About 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione

2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78168785) has the molecular formula C11H17BrN5O3+ and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78168785
Molecular FormulaC11H17BrN5O3+
Molecular Weight347.19 g/mol
Exact Mass346.05
IUPAC Name2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(C)(N)CO.CN1C(=O)C2=NC(Br)=NC2=[N+](C)C1=O
InChIInChI=1S/C7H6BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3;6H,3,5H2,1-2H3/q+1;
InChIKeyCITODMOGDOXJKO-UHFFFAOYSA-N
XLogP-0.46
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Butaphyllamine; Buthoid
CID 78168849

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione (CID 78168785) is 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione is CC(C)(N)CO.CN1C(=O)C2=NC(Br)=NC2=[N+](C)C1=O.
What is the InChIKey of 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is CITODMOGDOXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN4O2.C4H11NO/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14;1-4(2,5)3-6/h1-2H3;6H,3,5H2,1-2H3/q+1;.
What are the key properties of 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione?
2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 347.19 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropan-1-ol;8-bromo-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78168785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).