8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione

C10H8N8S2 — CID 91596176

IUPAC8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione
SMILESS=c1ncc2c([nH]1)NC(Sc1ncnc3nc[nH]c13)N2
InChIInChI=1S/C10H8N8S2/c19-9-11-1-4-6(17-9)18-10(16-4)20-8-5-7(13-2-12-5)14-3-15-8/h1-3,10,16H,(H2,11,17,18,19)(H,12,13,14,15)
InChIKeySHXRIJZBNCZCRF-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.72
Rot. Bonds2

About 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione

8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione (PubChem CID 91596176) has the molecular formula C10H8N8S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione.

Molecular Properties

Compound Name8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione
PubChem CID91596176
Molecular FormulaC10H8N8S2
Molecular Weight304.36 g/mol
Exact Mass304.03
IUPAC Name8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione
SMILESS=c1ncc2c([nH]1)NC(Sc1ncnc3nc[nH]c13)N2
InChIInChI=1S/C10H8N8S2/c19-9-11-1-4-6(17-9)18-10(16-4)20-8-5-7(13-2-12-5)14-3-15-8/h1-3,10,16H,(H2,11,17,18,19)(H,12,13,14,15)
InChIKeySHXRIJZBNCZCRF-UHFFFAOYSA-N
XLogP1.72
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione?
The IUPAC name of 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione (CID 91596176) is 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione.
What is the SMILES notation for 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione?
The canonical SMILES for 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione is S=c1ncc2c([nH]1)NC(Sc1ncnc3nc[nH]c13)N2.
What is the InChIKey of 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione?
The InChIKey is SHXRIJZBNCZCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N8S2/c19-9-11-1-4-6(17-9)18-10(16-4)20-8-5-7(13-2-12-5)14-3-15-8/h1-3,10,16H,(H2,11,17,18,19)(H,12,13,14,15).
What are the key properties of 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione?
8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione has a molecular weight of 304.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7H-purin-6-ylsulfanyl)-3,7,8,9-tetrahydropurine-2-thione is sourced from PubChem (CID 91596176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).