9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one

C10H12N4O3S — CID 141313283

IUPAC9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCS(=O)(=O)C2)c2ncncc21
InChIInChI=1S/C10H12N4O3S/c1-13-8-4-11-6-12-9(8)14(10(13)15)7-2-3-18(16,17)5-7/h4,6-7H,2-3,5H2,1H3
InChIKeyBDLXNAIWJRRNCI-UHFFFAOYSA-N
MW268.30 g/mol
LogP-0.51
Rot. Bonds1

About 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one

9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one (PubChem CID 141313283) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one.

Molecular Properties

Compound Name9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one
PubChem CID141313283
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCS(=O)(=O)C2)c2ncncc21
InChIInChI=1S/C10H12N4O3S/c1-13-8-4-11-6-12-9(8)14(10(13)15)7-2-3-18(16,17)5-7/h4,6-7H,2-3,5H2,1H3
InChIKeyBDLXNAIWJRRNCI-UHFFFAOYSA-N
XLogP-0.51
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-methylsulfonyl-N-pyrimidin-5-ylacetamide
CID 69178264
9-(propylsulfonimidoyl)-8H-purine-7-carboxamide
CID 134306019
2-Propylsulfinyl-7,9-dihydropurin-8-one
CID 140797963
7-Methyl-9-(1-methylsulfonylpyrrolidin-3-yl)purin-8-one
CID 141299436
9-(1-propylsulfonylpiperidin-3-yl)-7H-purin-8-one
CID 141313276
9-(1,1-dioxothiolan-3-yl)-7H-purin-8-one
CID 141313281
9-(1-methylsulfonylpiperidin-3-yl)-7H-purin-8-one
CID 141313284
9-[1-(2-methylpropylsulfonyl)piperidin-3-yl]-7H-purin-8-one
CID 141313296
9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
CID 141313318
7-methyl-2-propylsulfinyl-9H-purin-8-one
CID 141503544
2-(Propylsulfonimidoyl)-7,9-dihydropurin-8-one
CID 142296738
9-Methyl-7-(pyrrolidine-1-carbonyl)purin-8-one
CID 142742460

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one?
The IUPAC name of 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one (CID 141313283) is 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one.
What is the SMILES notation for 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one?
The canonical SMILES for 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one is Cn1c(=O)n(C2CCS(=O)(=O)C2)c2ncncc21.
What is the InChIKey of 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one?
The InChIKey is BDLXNAIWJRRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-13-8-4-11-6-12-9(8)14(10(13)15)7-2-3-18(16,17)5-7/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one?
9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one has a molecular weight of 268.30 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dioxothiolan-3-yl)-7-methylpurin-8-one is sourced from PubChem (CID 141313283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).