3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione

C16H26N4O2S — CID 654877

IUPAC3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H26N4O2S/c1-5-6-7-9-20-12-13(19(4)15(22)18-14(12)21)17-16(20)23-10-8-11(2)3/h11H,5-10H2,1-4H3,(H,18,21,22)
InChIKeyLNKQASMLFLUOQP-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.75
Rot. Bonds8

About 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione

3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione (PubChem CID 654877) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
PubChem CID654877
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H26N4O2S/c1-5-6-7-9-20-12-13(19(4)15(22)18-14(12)21)17-16(20)23-10-8-11(2)3/h11H,5-10H2,1-4H3,(H,18,21,22)
InChIKeyLNKQASMLFLUOQP-UHFFFAOYSA-N
XLogP2.75
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-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

7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione (CID 654877) is 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione is CCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione?
The InChIKey is LNKQASMLFLUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-5-6-7-9-20-12-13(19(4)15(22)18-14(12)21)17-16(20)23-10-8-11(2)3/h11H,5-10H2,1-4H3,(H,18,21,22).
What are the key properties of 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione?
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione has a molecular weight of 338.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione is sourced from PubChem (CID 654877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).