3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione

C13H17N5O3S — CID 56797112

IUPAC3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCSCC1)c(=O)n2C
InChIInChI=1S/C13H17N5O3S/c1-15-8-14-11-10(15)12(20)18(13(21)16(11)2)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3
InChIKeyXFDFIFWKHJKDHG-UHFFFAOYSA-N
MW323.38 g/mol
LogP-0.99
Rot. Bonds2

About 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione

3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione (PubChem CID 56797112) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
PubChem CID56797112
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(=O)N1CCSCC1)c(=O)n2C
InChIInChI=1S/C13H17N5O3S/c1-15-8-14-11-10(15)12(20)18(13(21)16(11)2)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3
InChIKeyXFDFIFWKHJKDHG-UHFFFAOYSA-N
XLogP-0.99
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione 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

3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 155552199
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 26797055
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3,7-dimethyl-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]purine-2,6-dione
CID 38295649
3,7-dimethyl-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 31482926
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 112836367
N-(cyclopropylmethyl)-1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]piperidine-3-carboxamide
CID 55845837
3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride
CID 119648700
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione (CID 56797112) is 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione is Cn1cnc2c1c(=O)n(CC(=O)N1CCSCC1)c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione?
The InChIKey is XFDFIFWKHJKDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-15-8-14-11-10(15)12(20)18(13(21)16(11)2)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione?
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione has a molecular weight of 323.38 g/mol, XLogP of -0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 56797112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).