3-hydroxy-7H-purine-6-thione

C5H4N4OS — CID 3032298

IUPAC3-hydroxy-7H-purine-6-thione
SMILESOn1cnc(=S)c2[nH]cnc21
InChIInChI=1S/C5H4N4OS/c10-9-2-8-5(11)3-4(9)7-1-6-3/h1-2,10H,(H,6,7)
InChIKeyKQVFSGYPMZGDGT-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.73
Rot. Bonds

About 3-hydroxy-7H-purine-6-thione

3-hydroxy-7H-purine-6-thione (PubChem CID 3032298) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 3-hydroxy-7H-purine-6-thione.

Molecular Properties

Compound Name3-hydroxy-7H-purine-6-thione
PubChem CID3032298
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name3-hydroxy-7H-purine-6-thione
SMILESOn1cnc(=S)c2[nH]cnc21
InChIInChI=1S/C5H4N4OS/c10-9-2-8-5(11)3-4(9)7-1-6-3/h1-2,10H,(H,6,7)
InChIKeyKQVFSGYPMZGDGT-UHFFFAOYSA-N
XLogP0.73
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7H-purine-6-thione?
The IUPAC name of 3-hydroxy-7H-purine-6-thione (CID 3032298) is 3-hydroxy-7H-purine-6-thione.
What is the SMILES notation for 3-hydroxy-7H-purine-6-thione?
The canonical SMILES for 3-hydroxy-7H-purine-6-thione is On1cnc(=S)c2[nH]cnc21.
What is the InChIKey of 3-hydroxy-7H-purine-6-thione?
The InChIKey is KQVFSGYPMZGDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-9-2-8-5(11)3-4(9)7-1-6-3/h1-2,10H,(H,6,7).
What are the key properties of 3-hydroxy-7H-purine-6-thione?
3-hydroxy-7H-purine-6-thione has a molecular weight of 168.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7H-purine-6-thione is sourced from PubChem (CID 3032298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).