7-oxido-3,7-dihydropurin-7-ium-6-thione

C5H4N4OS — CID 87168921

IUPAC7-oxido-3,7-dihydropurin-7-ium-6-thione
SMILES[O-][NH+]1C=Nc2[nH]cnc(=S)c21
InChIInChI=1S/C5H4N4OS/c10-9-2-8-4-3(9)5(11)7-1-6-4/h1-2,9H,(H,6,7,11)
InChIKeyDMTXXHSNAAXHCE-UHFFFAOYSA-N
MW168.18 g/mol
LogP-0.17
Rot. Bonds

About 7-oxido-3,7-dihydropurin-7-ium-6-thione

7-oxido-3,7-dihydropurin-7-ium-6-thione (PubChem CID 87168921) has the molecular formula C5H4N4OS and a molecular weight of 168.18 g/mol. Its IUPAC name is 7-oxido-3,7-dihydropurin-7-ium-6-thione.

Molecular Properties

Compound Name7-oxido-3,7-dihydropurin-7-ium-6-thione
PubChem CID87168921
Molecular FormulaC5H4N4OS
Molecular Weight168.18 g/mol
Exact Mass168.01
IUPAC Name7-oxido-3,7-dihydropurin-7-ium-6-thione
SMILES[O-][NH+]1C=Nc2[nH]cnc(=S)c21
InChIInChI=1S/C5H4N4OS/c10-9-2-8-4-3(9)5(11)7-1-6-4/h1-2,9H,(H,6,7,11)
InChIKeyDMTXXHSNAAXHCE-UHFFFAOYSA-N
XLogP-0.17
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 5-0.17
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 7-oxido-3,7-dihydropurin-7-ium-6-thione?
The IUPAC name of 7-oxido-3,7-dihydropurin-7-ium-6-thione (CID 87168921) is 7-oxido-3,7-dihydropurin-7-ium-6-thione.
What is the SMILES notation for 7-oxido-3,7-dihydropurin-7-ium-6-thione?
The canonical SMILES for 7-oxido-3,7-dihydropurin-7-ium-6-thione is [O-][NH+]1C=Nc2[nH]cnc(=S)c21.
What is the InChIKey of 7-oxido-3,7-dihydropurin-7-ium-6-thione?
The InChIKey is DMTXXHSNAAXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4OS/c10-9-2-8-4-3(9)5(11)7-1-6-4/h1-2,9H,(H,6,7,11).
What are the key properties of 7-oxido-3,7-dihydropurin-7-ium-6-thione?
7-oxido-3,7-dihydropurin-7-ium-6-thione has a molecular weight of 168.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxido-3,7-dihydropurin-7-ium-6-thione is sourced from PubChem (CID 87168921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).