1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione

C9H12N4O4S — CID 940119

IUPAC1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O
InChIInChI=1S/C9H12N4O4S/c1-11-5-6(10-8(11)18(4,16)17)12(2)9(15)13(3)7(5)14/h1-4H3
InChIKeyLITVSIIZRQQKPD-UHFFFAOYSA-N
MW272.29 g/mol
LogP-1.63
Rot. Bonds1

About 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione

1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione (PubChem CID 940119) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
PubChem CID940119
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O
InChIInChI=1S/C9H12N4O4S/c1-11-5-6(10-8(11)18(4,16)17)12(2)9(15)13(3)7(5)14/h1-4H3
InChIKeyLITVSIIZRQQKPD-UHFFFAOYSA-N
XLogP-1.63
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
CID 146282991
8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
CID 3197061
N-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)propyl]pentanamide
CID 146370296
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
1,3,7-trimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463865
3-[3-(1H-indol-6-yl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione
CID 146283133
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]phenyl]acetamide
CID 146283134

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione (CID 940119) is 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione is Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione?
The InChIKey is LITVSIIZRQQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-11-5-6(10-8(11)18(4,16)17)12(2)9(15)13(3)7(5)14/h1-4H3.
What are the key properties of 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione?
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione has a molecular weight of 272.29 g/mol, XLogP of -1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione is sourced from PubChem (CID 940119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).