7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione

C12H18N4O3S — CID 135319068

IUPAC7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione
SMILESCCCS(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C12H18N4O3S/c1-5-7-20(19)11-13-9-8(16(11)6-2)10(17)15(4)12(18)14(9)3/h5-7H2,1-4H3
InChIKeyKOXYATYLQXIGBA-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.03
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione

7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione (PubChem CID 135319068) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione
PubChem CID135319068
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione
SMILESCCCS(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIInChI=1S/C12H18N4O3S/c1-5-7-20(19)11-13-9-8(16(11)6-2)10(17)15(4)12(18)14(9)3/h5-7H2,1-4H3
InChIKeyKOXYATYLQXIGBA-UHFFFAOYSA-N
XLogP-0.03
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-(2-aminoethyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 51058603
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
CID 610046
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
7-(3-aminopropyl)-1,3-dimethyl-8-propylpurine-2,6-dione
CID 82465748
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
1,3-dimethyl-8-propoxy-7-propylpurine-2,6-dione
CID 664016
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione (CID 135319068) is 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione is CCCS(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione?
The InChIKey is KOXYATYLQXIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-5-7-20(19)11-13-9-8(16(11)6-2)10(17)15(4)12(18)14(9)3/h5-7H2,1-4H3.
What are the key properties of 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione?
7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione has a molecular weight of 298.37 g/mol, XLogP of -0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-propylsulfinylpurine-2,6-dione is sourced from PubChem (CID 135319068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).