1-hydroxy-7H-purine-2-thione

C5H4N4OS — CID 141428068

IUPAC1-hydroxy-7H-purine-2-thione
SMILESOn1cc2[nH]cnc2nc1=S
InChIInChI=1S/C5H4N4OS/c10-9-1-3-4(7-2-6-3)8-5(9)11/h1-2,10H,(H,6,7,8,11)
InChIKeyLXBYFUBIAGWGCF-UHFFFAOYSA-N
MW168.18 g/mol
LogP0.73
Rot. Bonds

About 1-hydroxy-7H-purine-2-thione

1-hydroxy-7H-purine-2-thione (PubChem CID 141428068) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 1-hydroxy-7H-purine-2-thione.

Molecular Properties

Compound Name1-hydroxy-7H-purine-2-thione
PubChem CID141428068
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name1-hydroxy-7H-purine-2-thione
SMILESOn1cc2[nH]cnc2nc1=S
InChIInChI=1S/C5H4N4OS/c10-9-1-3-4(7-2-6-3)8-5(9)11/h1-2,10H,(H,6,7,8,11)
InChIKeyLXBYFUBIAGWGCF-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 1-hydroxy-7H-purine-2-thione?
The IUPAC name of 1-hydroxy-7H-purine-2-thione (CID 141428068) is 1-hydroxy-7H-purine-2-thione.
What is the SMILES notation for 1-hydroxy-7H-purine-2-thione?
The canonical SMILES for 1-hydroxy-7H-purine-2-thione is On1cc2[nH]cnc2nc1=S.
What is the InChIKey of 1-hydroxy-7H-purine-2-thione?
The InChIKey is LXBYFUBIAGWGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-9-1-3-4(7-2-6-3)8-5(9)11/h1-2,10H,(H,6,7,8,11).
What are the key properties of 1-hydroxy-7H-purine-2-thione?
1-hydroxy-7H-purine-2-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 1-hydroxy-7H-purine-2-thione is sourced from PubChem (CID 141428068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).