2-(hydroxyamino)-3,7-dihydropurine-6-thione

C5H5N5OS — CID 3036492

IUPAC2-(hydroxyamino)-3,7-dihydropurine-6-thione
SMILESONc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5OS/c11-10-5-8-3-2(4(12)9-5)6-1-7-3/h1,11H,(H3,6,7,8,9,10,12)
InChIKeyKKRAGNQZMCYCHW-UHFFFAOYSA-N
MW183.20 g/mol
LogP0.82
Rot. Bonds1

About 2-(hydroxyamino)-3,7-dihydropurine-6-thione

2-(hydroxyamino)-3,7-dihydropurine-6-thione (PubChem CID 3036492) has the molecular formula C5H5N5OS and a molecular weight of 183.20 g/mol. Its IUPAC name is 2-(hydroxyamino)-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-(hydroxyamino)-3,7-dihydropurine-6-thione
PubChem CID3036492
Molecular FormulaC5H5N5OS
Molecular Weight183.20 g/mol
Exact Mass183.02
IUPAC Name2-(hydroxyamino)-3,7-dihydropurine-6-thione
SMILESONc1nc(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H5N5OS/c11-10-5-8-3-2(4(12)9-5)6-1-7-3/h1,11H,(H3,6,7,8,9,10,12)
InChIKeyKKRAGNQZMCYCHW-UHFFFAOYSA-N
XLogP0.82
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-3,7-dihydropurine-6-thione?
The IUPAC name of 2-(hydroxyamino)-3,7-dihydropurine-6-thione (CID 3036492) is 2-(hydroxyamino)-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-(hydroxyamino)-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-(hydroxyamino)-3,7-dihydropurine-6-thione is ONc1nc(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-(hydroxyamino)-3,7-dihydropurine-6-thione?
The InChIKey is KKRAGNQZMCYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5OS/c11-10-5-8-3-2(4(12)9-5)6-1-7-3/h1,11H,(H3,6,7,8,9,10,12).
What are the key properties of 2-(hydroxyamino)-3,7-dihydropurine-6-thione?
2-(hydroxyamino)-3,7-dihydropurine-6-thione has a molecular weight of 183.20 g/mol, XLogP of 0.82, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3036492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).