1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione

C12H10N8S2 — CID 3246193

IUPAC1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione
SMILESS=c1c2[nH]cnc2ncn1CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10N8S2/c21-12-8-10(16-4-14-8)19-6-20(12)1-2-22-11-7-9(15-3-13-7)17-5-18-11/h3-6H,1-2H2,(H,14,16)(H,13,15,17,18)
InChIKeyMEEQZNFDTKBVBX-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione

1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione (PubChem CID 3246193) has the molecular formula C12H10N8S2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione.

Molecular Properties

Compound Name1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione
PubChem CID3246193
Molecular FormulaC12H10N8S2
Molecular Weight330.40 g/mol
Exact Mass330.05
IUPAC Name1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione
SMILESS=c1c2[nH]cnc2ncn1CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C12H10N8S2/c21-12-8-10(16-4-14-8)19-6-20(12)1-2-22-11-7-9(15-3-13-7)17-5-18-11/h3-6H,1-2H2,(H,14,16)(H,13,15,17,18)
InChIKeyMEEQZNFDTKBVBX-UHFFFAOYSA-N
XLogP1.95
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
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 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione?
The IUPAC name of 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione (CID 3246193) is 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione.
What is the SMILES notation for 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione?
The canonical SMILES for 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione is S=c1c2[nH]cnc2ncn1CCSc1ncnc2nc[nH]c12.
What is the InChIKey of 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione?
The InChIKey is MEEQZNFDTKBVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8S2/c21-12-8-10(16-4-14-8)19-6-20(12)1-2-22-11-7-9(15-3-13-7)17-5-18-11/h3-6H,1-2H2,(H,14,16)(H,13,15,17,18).
What are the key properties of 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione?
1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione has a molecular weight of 330.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7H-purin-6-ylsulfanyl)ethyl]-7H-purine-6-thione is sourced from PubChem (CID 3246193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).