8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione

C12H18N4O2S — CID 44722449

IUPAC8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(SCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)6-19-10-13-7-8(14-10)15(4)11(18)16(5)9(7)17/h6H2,1-5H3,(H,13,14)
InChIKeyPCPGDOQAZOXDFW-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.10
Rot. Bonds2

About 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 44722449) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID44722449
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(SCC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C12H18N4O2S/c1-12(2,3)6-19-10-13-7-8(14-10)15(4)11(18)16(5)9(7)17/h6H2,1-5H3,(H,13,14)
InChIKeyPCPGDOQAZOXDFW-UHFFFAOYSA-N
XLogP1.10
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4596120
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
CID 91650442
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 44722449) is 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(SCC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is PCPGDOQAZOXDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-12(2,3)6-19-10-13-7-8(14-10)15(4)11(18)16(5)9(7)17/h6H2,1-5H3,(H,13,14).
What are the key properties of 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 282.37 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 44722449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).