6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione

C12H14N4O2S — CID 80719424

IUPAC6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2C1CC2CCC1O2
InChIInChI=1S/C12H14N4O2S/c1-17-11-9-10(13-5-14-11)16(12(19)15-9)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,19)
InChIKeySQZLGMSRHXYYIC-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.99
Rot. Bonds2

About 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione

6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione (PubChem CID 80719424) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione.

Molecular Properties

Compound Name6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
PubChem CID80719424
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2C1CC2CCC1O2
InChIInChI=1S/C12H14N4O2S/c1-17-11-9-10(13-5-14-11)16(12(19)15-9)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,19)
InChIKeySQZLGMSRHXYYIC-UHFFFAOYSA-N
XLogP1.99
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione?
The IUPAC name of 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione (CID 80719424) is 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione.
What is the SMILES notation for 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione?
The canonical SMILES for 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2C1CC2CCC1O2.
What is the InChIKey of 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione?
The InChIKey is SQZLGMSRHXYYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-17-11-9-10(13-5-14-11)16(12(19)15-9)7-4-6-2-3-8(7)18-6/h5-8H,2-4H2,1H3,(H,15,19).
What are the key properties of 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione?
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione has a molecular weight of 278.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione is sourced from PubChem (CID 80719424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).