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

C14H20N4O2S — CID 747121

IUPAC3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,16,19,20)
InChIKeyWPPDGGCJCGKTDE-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.75
Rot. Bonds6

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

3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 747121) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID747121
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,16,19,20)
InChIKeyWPPDGGCJCGKTDE-UHFFFAOYSA-N
XLogP1.75
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
8-(2-hydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3106067
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 677420
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione (CID 747121) is 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is WPPDGGCJCGKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-7-18-10-11(17(4)13(20)16-12(10)19)15-14(18)21-8-6-9(2)3/h5,9H,1,6-8H2,2-4H3,(H,16,19,20).
What are the key properties of 3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione?
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 308.41 g/mol, XLogP of 1.75, 6 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-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 747121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).