3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione

C12H16N4O2S — CID 3109673

IUPAC3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C12H16N4O2S/c1-4-6-16-8-9(13-12(16)19-7-5-2)15(3)11(18)14-10(8)17/h5H,2,4,6-7H2,1,3H3,(H,14,17,18)
InChIKeyWSLSVHUSNQXORL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds5

About 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione

3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione (PubChem CID 3109673) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
PubChem CID3109673
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C12H16N4O2S/c1-4-6-16-8-9(13-12(16)19-7-5-2)15(3)11(18)14-10(8)17/h5H,2,4,6-7H2,1,3H3,(H,14,17,18)
InChIKeyWSLSVHUSNQXORL-UHFFFAOYSA-N
XLogP1.11
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-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

8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 677420
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione (CID 3109673) is 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione is C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC.
What is the InChIKey of 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione?
The InChIKey is WSLSVHUSNQXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-6-16-8-9(13-12(16)19-7-5-2)15(3)11(18)14-10(8)17/h5H,2,4,6-7H2,1,3H3,(H,14,17,18).
What are the key properties of 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione?
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 3109673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).