5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione

C5H5N4OS+ — CID 123738539

IUPAC5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione
SMILESNc1nc2[nH]c(=S)oc2c[nH+]1
InChIInChI=1S/C5H4N4OS/c6-4-7-1-2-3(8-4)9-5(11)10-2/h1H,(H3,6,7,8,9,11)/p+1
InChIKeyRHYFWQXSDJXJJY-UHFFFAOYSA-O
MW169.19 g/mol
LogP0.28
Rot. Bonds

About 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione

5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione (PubChem CID 123738539) has the molecular formula C5H5N4OS+ and a molecular weight of 169.19 g/mol. Its IUPAC name is 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione.

Molecular Properties

Compound Name5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione
PubChem CID123738539
Molecular FormulaC5H5N4OS+
Molecular Weight169.19 g/mol
Exact Mass169.02
IUPAC Name5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione
SMILESNc1nc2[nH]c(=S)oc2c[nH+]1
InChIInChI=1S/C5H4N4OS/c6-4-7-1-2-3(8-4)9-5(11)10-2/h1H,(H3,6,7,8,9,11)/p+1
InChIKeyRHYFWQXSDJXJJY-UHFFFAOYSA-O
XLogP0.28
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione?
The IUPAC name of 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione (CID 123738539) is 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione.
What is the SMILES notation for 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione?
The canonical SMILES for 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione is Nc1nc2[nH]c(=S)oc2c[nH+]1.
What is the InChIKey of 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione?
The InChIKey is RHYFWQXSDJXJJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H4N4OS/c6-4-7-1-2-3(8-4)9-5(11)10-2/h1H,(H3,6,7,8,9,11)/p+1.
What are the key properties of 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione?
5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione has a molecular weight of 169.19 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-[1,3]oxazolo[4,5-d]pyrimidin-6-ium-2-thione is sourced from PubChem (CID 123738539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).