(2-amino-1-methylimidazol-4-yl) methanesulfonate

C5H9N3O3S — CID 139530098

IUPAC(2-amino-1-methylimidazol-4-yl) methanesulfonate
SMILESCn1cc(OS(C)(=O)=O)nc1N
InChIInChI=1S/C5H9N3O3S/c1-8-3-4(7-5(8)6)11-12(2,9)10/h3H,1-2H3,(H2,6,7)
InChIKeyGOMWPCJYIZIORI-UHFFFAOYSA-N
MW191.21 g/mol
LogP-0.66
Rot. Bonds2

About (2-amino-1-methylimidazol-4-yl) methanesulfonate

(2-amino-1-methylimidazol-4-yl) methanesulfonate (PubChem CID 139530098) has the molecular formula C5H9N3O3S and a molecular weight of 191.21 g/mol. Its IUPAC name is (2-amino-1-methylimidazol-4-yl) methanesulfonate.

Molecular Properties

Compound Name(2-amino-1-methylimidazol-4-yl) methanesulfonate
PubChem CID139530098
Molecular FormulaC5H9N3O3S
Molecular Weight191.21 g/mol
Exact Mass191.04
IUPAC Name(2-amino-1-methylimidazol-4-yl) methanesulfonate
SMILESCn1cc(OS(C)(=O)=O)nc1N
InChIInChI=1S/C5H9N3O3S/c1-8-3-4(7-5(8)6)11-12(2,9)10/h3H,1-2H3,(H2,6,7)
InChIKeyGOMWPCJYIZIORI-UHFFFAOYSA-N
XLogP-0.66
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-methylimidazol-4-yl) methanesulfonate?
The IUPAC name of (2-amino-1-methylimidazol-4-yl) methanesulfonate (CID 139530098) is (2-amino-1-methylimidazol-4-yl) methanesulfonate.
What is the SMILES notation for (2-amino-1-methylimidazol-4-yl) methanesulfonate?
The canonical SMILES for (2-amino-1-methylimidazol-4-yl) methanesulfonate is Cn1cc(OS(C)(=O)=O)nc1N.
What is the InChIKey of (2-amino-1-methylimidazol-4-yl) methanesulfonate?
The InChIKey is GOMWPCJYIZIORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3S/c1-8-3-4(7-5(8)6)11-12(2,9)10/h3H,1-2H3,(H2,6,7).
What are the key properties of (2-amino-1-methylimidazol-4-yl) methanesulfonate?
(2-amino-1-methylimidazol-4-yl) methanesulfonate has a molecular weight of 191.21 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-methylimidazol-4-yl) methanesulfonate is sourced from PubChem (CID 139530098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).