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

C11H18N5O3+ — CID 78168849

IUPAC2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(C)(N)CO.CN1C(=O)C2=NC=NC2=[N+](C)C1=O
InChIInChI=1S/C7H7N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3;6H,3,5H2,1-2H3/q+1;
InChIKeyFSHUFUJGJZEOJT-UHFFFAOYSA-N
MW268.30 g/mol
LogP-1.18
Rot. Bonds1

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

2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78168849) has the molecular formula C11H18N5O3+ and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78168849
Molecular FormulaC11H18N5O3+
Molecular Weight268.30 g/mol
Exact Mass268.14
IUPAC Name2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione
SMILESCC(C)(N)CO.CN1C(=O)C2=NC=NC2=[N+](C)C1=O
InChIInChI=1S/C7H7N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3;6H,3,5H2,1-2H3/q+1;
InChIKeyFSHUFUJGJZEOJT-UHFFFAOYSA-N
XLogP-1.18
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxyethyl(trimethyl)azanium;purine-2,6-dione
CID 157735260
2-amino-2-methylpropan-1-ol,8-bromo-1,3-dimethyl-7H-purine-2,6-dione
CID 78168785
8-(Hydroxymethyl)-1,3-dimethylpurin-3-ium-2,6-dione
CID 78169899

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione (CID 78168849) is 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione is CC(C)(N)CO.CN1C(=O)C2=NC=NC2=[N+](C)C1=O.
What is the InChIKey of 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is FSHUFUJGJZEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3;6H,3,5H2,1-2H3/q+1;.
What are the key properties of 2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione?
2-amino-2-methylpropan-1-ol;1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 268.30 g/mol, XLogP of -1.18, 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;1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78168849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).