1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid

C7H4N4O4S — CID 90469881

IUPAC1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid
SMILESCn1c(=O)c2c(n(C(=O)O)c1=O)=NC(=S)N=2
InChIInChI=1S/C7H4N4O4S/c1-10-4(12)2-3(9-5(16)8-2)11(6(10)13)7(14)15/h1H3,(H,14,15)
InChIKeyPDASQFMLKQWVDJ-UHFFFAOYSA-N
MW240.20 g/mol
LogP-2.39
Rot. Bonds

About 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid

1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid (PubChem CID 90469881) has the molecular formula C7H4N4O4S and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid
PubChem CID90469881
Molecular FormulaC7H4N4O4S
Molecular Weight240.20 g/mol
Exact Mass240.00
IUPAC Name1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid
SMILESCn1c(=O)c2c(n(C(=O)O)c1=O)=NC(=S)N=2
InChIInChI=1S/C7H4N4O4S/c1-10-4(12)2-3(9-5(16)8-2)11(6(10)13)7(14)15/h1H3,(H,14,15)
InChIKeyPDASQFMLKQWVDJ-UHFFFAOYSA-N
XLogP-2.39
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dimethylpurine-2,6,8-trione
CID 14754220
Theophylline-8-thione
CID 78205811
1,3-Dimethyl-8-sulfonylpurine-2,6-dione
CID 23135052
3-Methyl-8-sulfanylidenepurine-2,6-dione
CID 78302185

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid?
The IUPAC name of 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid (CID 90469881) is 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid?
The canonical SMILES for 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid is Cn1c(=O)c2c(n(C(=O)O)c1=O)=NC(=S)N=2.
What is the InChIKey of 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid?
The InChIKey is PDASQFMLKQWVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O4S/c1-10-4(12)2-3(9-5(16)8-2)11(6(10)13)7(14)15/h1H3,(H,14,15).
What are the key properties of 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid?
1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid has a molecular weight of 240.20 g/mol, XLogP of -2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-dioxo-8-sulfanylidenepurine-3-carboxylic acid is sourced from PubChem (CID 90469881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).