1,3-dimethyl-8-sulfonylpurine-2,6-dione

C7H6N4O4S — CID 23135052

IUPAC1,3-dimethyl-8-sulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=S(=O)=O)N=2
InChIInChI=1S/C7H6N4O4S/c1-10-4-3(5(12)11(2)7(10)13)8-6(9-4)16(14)15/h1-2H3
InChIKeyZJZCREKTUDABOU-UHFFFAOYSA-N
MW242.22 g/mol
LogP-3.70
Rot. Bonds

About 1,3-dimethyl-8-sulfonylpurine-2,6-dione

1,3-dimethyl-8-sulfonylpurine-2,6-dione (PubChem CID 23135052) has the molecular formula C7H6N4O4S and a molecular weight of 242.22 g/mol. Its IUPAC name is 1,3-dimethyl-8-sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-sulfonylpurine-2,6-dione
PubChem CID23135052
Molecular FormulaC7H6N4O4S
Molecular Weight242.22 g/mol
Exact Mass242.01
IUPAC Name1,3-dimethyl-8-sulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=S(=O)=O)N=2
InChIInChI=1S/C7H6N4O4S/c1-10-4-3(5(12)11(2)7(10)13)8-6(9-4)16(14)15/h1-2H3
InChIKeyZJZCREKTUDABOU-UHFFFAOYSA-N
XLogP-3.70
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 5-3.70
H-Bond Donors ≤ 50
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 1,3-dimethyl-8-sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-sulfonylpurine-2,6-dione (CID 23135052) is 1,3-dimethyl-8-sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-sulfonylpurine-2,6-dione is Cn1c(=O)c2c(n(C)c1=O)=NC(=S(=O)=O)N=2.
What is the InChIKey of 1,3-dimethyl-8-sulfonylpurine-2,6-dione?
The InChIKey is ZJZCREKTUDABOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4S/c1-10-4-3(5(12)11(2)7(10)13)8-6(9-4)16(14)15/h1-2H3.
What are the key properties of 1,3-dimethyl-8-sulfonylpurine-2,6-dione?
1,3-dimethyl-8-sulfonylpurine-2,6-dione has a molecular weight of 242.22 g/mol, XLogP of -3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-sulfonylpurine-2,6-dione is sourced from PubChem (CID 23135052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).