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

C13H20N4O2S — CID 677446

IUPAC7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
SMILESCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H20N4O2S/c1-5-17-9-10(16(4)12(19)15-11(9)18)14-13(17)20-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,15,18,19)
InChIKeyPAPQWJIVQRVVTB-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.58
Rot. Bonds5

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

7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione (PubChem CID 677446) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
PubChem CID677446
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
SMILESCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H20N4O2S/c1-5-17-9-10(16(4)12(19)15-11(9)18)14-13(17)20-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,15,18,19)
InChIKeyPAPQWJIVQRVVTB-UHFFFAOYSA-N
XLogP1.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
8-(2-chloroethylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3107836
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
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
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione (CID 677446) is 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione is CCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione?
The InChIKey is PAPQWJIVQRVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-5-17-9-10(16(4)12(19)15-11(9)18)14-13(17)20-7-6-8(2)3/h8H,5-7H2,1-4H3,(H,15,18,19).
What are the key properties of 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione?
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione has a molecular weight of 296.40 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 677446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).