3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C13H15N3O3S — CID 171959703

IUPAC3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cnc3ncccn13)C2
InChIInChI=1S/C13H15N3O3S/c17-13(6-9-2-3-10(7-13)20(9,18)19)11-8-15-12-14-4-1-5-16(11)12/h1,4-5,8-10,17H,2-3,6-7H2
InChIKeyRJJSNKAKDQIYRK-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.66
Rot. Bonds1

About 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171959703) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171959703
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cnc3ncccn13)C2
InChIInChI=1S/C13H15N3O3S/c17-13(6-9-2-3-10(7-13)20(9,18)19)11-8-15-12-14-4-1-5-16(11)12/h1,4-5,8-10,17H,2-3,6-7H2
InChIKeyRJJSNKAKDQIYRK-UHFFFAOYSA-N
XLogP0.66
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171959703) is 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1cnc3ncccn13)C2.
What is the InChIKey of 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is RJJSNKAKDQIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-13(6-9-2-3-10(7-13)20(9,18)19)11-8-15-12-14-4-1-5-16(11)12/h1,4-5,8-10,17H,2-3,6-7H2.
What are the key properties of 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 293.35 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazo[1,2-a]pyrimidin-3-yl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171959703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).