sodium 2-amino-1H-imidazole-5-sulfonate

C3H4N3NaO3S — CID 23712013

IUPACsodium 2-amino-1H-imidazole-5-sulfonate
SMILESNc1ncc(S(=O)(=O)[O-])[nH]1.[Na+]
InChIInChI=1S/C3H5N3O3S.Na/c4-3-5-1-2(6-3)10(7,8)9;/h1H,(H3,4,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyCKAUXMGAHFMKBA-UHFFFAOYSA-M
MW185.14 g/mol
LogP-4.10
Rot. Bonds1

About sodium 2-amino-1H-imidazole-5-sulfonate

sodium 2-amino-1H-imidazole-5-sulfonate (PubChem CID 23712013) has the molecular formula C3H4N3NaO3S and a molecular weight of 185.14 g/mol. Its IUPAC name is sodium 2-amino-1H-imidazole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-amino-1H-imidazole-5-sulfonate
PubChem CID23712013
Molecular FormulaC3H4N3NaO3S
Molecular Weight185.14 g/mol
Exact Mass184.99
IUPAC Namesodium 2-amino-1H-imidazole-5-sulfonate
SMILESNc1ncc(S(=O)(=O)[O-])[nH]1.[Na+]
InChIInChI=1S/C3H5N3O3S.Na/c4-3-5-1-2(6-3)10(7,8)9;/h1H,(H3,4,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyCKAUXMGAHFMKBA-UHFFFAOYSA-M
XLogP-4.10
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-1H-imidazole-5-sulfonate?
The IUPAC name of sodium 2-amino-1H-imidazole-5-sulfonate (CID 23712013) is sodium 2-amino-1H-imidazole-5-sulfonate.
What is the SMILES notation for sodium 2-amino-1H-imidazole-5-sulfonate?
The canonical SMILES for sodium 2-amino-1H-imidazole-5-sulfonate is Nc1ncc(S(=O)(=O)[O-])[nH]1.[Na+].
What is the InChIKey of sodium 2-amino-1H-imidazole-5-sulfonate?
The InChIKey is CKAUXMGAHFMKBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5N3O3S.Na/c4-3-5-1-2(6-3)10(7,8)9;/h1H,(H3,4,5,6)(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-amino-1H-imidazole-5-sulfonate?
sodium 2-amino-1H-imidazole-5-sulfonate has a molecular weight of 185.14 g/mol, XLogP of -4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-1H-imidazole-5-sulfonate is sourced from PubChem (CID 23712013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).