3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

C14H22N4O2S — CID 78206148

IUPAC3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H22N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9-11H,1,6-8H2,2-4H3,(H,16,19,20)
InChIKeyYKCOFUTVLHSDKT-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.50
Rot. Bonds5

About 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 78206148) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID78206148
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H22N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9-11H,1,6-8H2,2-4H3,(H,16,19,20)
InChIKeyYKCOFUTVLHSDKT-UHFFFAOYSA-N
XLogP1.50
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-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-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588
3-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoic acid
CID 78203642
8-(2-ethoxyethylsulfanyl)-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
CID 78304642
7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999158
3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 78372999
8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78227692
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 78206148) is 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(SCCC(C)C)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YKCOFUTVLHSDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9-11H,1,6-8H2,2-4H3,(H,16,19,20).
What are the key properties of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 310.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78206148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).