8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C13H19ClN4O2S — CID 3107836

IUPAC8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCCCl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H19ClN4O2S/c1-8(2)4-6-18-9-10(15-13(18)21-7-5-14)17(3)12(20)16-11(9)19/h8H,4-7H2,1-3H3,(H,16,19,20)
InChIKeyFHHUURRUSWTZJW-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.80
Rot. Bonds6

About 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 3107836) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID3107836
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCCCl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H19ClN4O2S/c1-8(2)4-6-18-9-10(15-13(18)21-7-5-14)17(3)12(20)16-11(9)19/h8H,4-7H2,1-3H3,(H,16,19,20)
InChIKeyFHHUURRUSWTZJW-UHFFFAOYSA-N
XLogP1.80
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 747121
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
methyl (2R)-2-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 987849
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
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 3107836) is 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(SCCCl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is FHHUURRUSWTZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-8(2)4-6-18-9-10(15-13(18)21-7-5-14)17(3)12(20)16-11(9)19/h8H,4-7H2,1-3H3,(H,16,19,20).
What are the key properties of 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 330.84 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 3107836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).