8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione

C22H38N4O2S — CID 3117186

IUPAC8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H38N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-26-18-19(23-22(26)29-17-7-5-2)25(3)21(28)24-20(18)27/h4-17H2,1-3H3,(H,24,27,28)
InChIKeyMVMFBIGRJNLPMA-UHFFFAOYSA-N
MW422.64 g/mol
LogP5.24
Rot. Bonds15

About 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione

8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione (PubChem CID 3117186) has the molecular formula C22H38N4O2S and a molecular weight of 422.64 g/mol. Its IUPAC name is 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
PubChem CID3117186
Molecular FormulaC22H38N4O2S
Molecular Weight422.64 g/mol
Exact Mass422.27
IUPAC Name8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H38N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-26-18-19(23-22(26)29-17-7-5-2)25(3)21(28)24-20(18)27/h4-17H2,1-3H3,(H,24,27,28)
InChIKeyMVMFBIGRJNLPMA-UHFFFAOYSA-N
XLogP5.24
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-butylsulfanyl-7-dodecyl-3-methylpurine-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-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617

Frequently Asked Questions

What is the IUPAC name of 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione (CID 3117186) is 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione?
The InChIKey is MVMFBIGRJNLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-26-18-19(23-22(26)29-17-7-5-2)25(3)21(28)24-20(18)27/h4-17H2,1-3H3,(H,24,27,28).
What are the key properties of 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione?
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione has a molecular weight of 422.64 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).