1,3,7-trimethyl-2-sulfanylidenepurin-6-one

C8H10N4OS — CID 23269076

IUPAC1,3,7-trimethyl-2-sulfanylidenepurin-6-one
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=S
InChIInChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyXSSVSOLKRHNOGG-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.34
Rot. Bonds

About 1,3,7-trimethyl-2-sulfanylidenepurin-6-one

1,3,7-trimethyl-2-sulfanylidenepurin-6-one (PubChem CID 23269076) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 1,3,7-trimethyl-2-sulfanylidenepurin-6-one.

Molecular Properties

Compound Name1,3,7-trimethyl-2-sulfanylidenepurin-6-one
PubChem CID23269076
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name1,3,7-trimethyl-2-sulfanylidenepurin-6-one
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=S
InChIInChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyXSSVSOLKRHNOGG-UHFFFAOYSA-N
XLogP0.34
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethylpurine-2,6-dione
CID 131953138
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
3-amino-1,7-dimethylpurine-2,6-dione
CID 14612981
7-methyl-1,3-bis(trideuteriomethyl)purine-2,6-dione
CID 13001301
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
1,7-dimethyl-3-(oxiran-2-yl)purine-2,6-dione
CID 91513962
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
butane-1,3-diol;1,3,7-trimethylpurine-2,6-dione
CID 174188609

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-2-sulfanylidenepurin-6-one?
The IUPAC name of 1,3,7-trimethyl-2-sulfanylidenepurin-6-one (CID 23269076) is 1,3,7-trimethyl-2-sulfanylidenepurin-6-one.
What is the SMILES notation for 1,3,7-trimethyl-2-sulfanylidenepurin-6-one?
The canonical SMILES for 1,3,7-trimethyl-2-sulfanylidenepurin-6-one is Cn1c(=O)c2c(ncn2C)n(C)c1=S.
What is the InChIKey of 1,3,7-trimethyl-2-sulfanylidenepurin-6-one?
The InChIKey is XSSVSOLKRHNOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3.
What are the key properties of 1,3,7-trimethyl-2-sulfanylidenepurin-6-one?
1,3,7-trimethyl-2-sulfanylidenepurin-6-one has a molecular weight of 210.26 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-2-sulfanylidenepurin-6-one is sourced from PubChem (CID 23269076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).