5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid

C8H11N3O5S — CID 82484905

IUPAC5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
SMILESNc1[nH]c(=O)n(C2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C8H11N3O5S/c9-6-5(7(12)13)11(8(14)10-6)4-1-2-17(15,16)3-4/h4H,1-3,9H2,(H,10,14)(H,12,13)
InChIKeyIQIHDVNQZVMXPA-UHFFFAOYSA-N
MW261.26 g/mol
LogP-1.18
Rot. Bonds2

About 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid

5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid (PubChem CID 82484905) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
PubChem CID82484905
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
SMILESNc1[nH]c(=O)n(C2CCS(=O)(=O)C2)c1C(=O)O
InChIInChI=1S/C8H11N3O5S/c9-6-5(7(12)13)11(8(14)10-6)4-1-2-17(15,16)3-4/h4H,1-3,9H2,(H,10,14)(H,12,13)
InChIKeyIQIHDVNQZVMXPA-UHFFFAOYSA-N
XLogP-1.18
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-Dioxothiolan-3-yl)-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]acetic acid
CID 60845210
3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82479244

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid (CID 82484905) is 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid is Nc1[nH]c(=O)n(C2CCS(=O)(=O)C2)c1C(=O)O.
What is the InChIKey of 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The InChIKey is IQIHDVNQZVMXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S/c9-6-5(7(12)13)11(8(14)10-6)4-1-2-17(15,16)3-4/h4H,1-3,9H2,(H,10,14)(H,12,13).
What are the key properties of 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 82484905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).