7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione

C12H18N4O3S — CID 650364

IUPAC7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
SMILESCCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H18N4O3S/c1-4-19-7-6-16-8-9(13-12(16)20-5-2)15(3)11(18)14-10(8)17/h4-7H2,1-3H3,(H,14,17,18)
InChIKeyHQOZEKCTDNUKPB-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.57
Rot. Bonds6

About 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione

7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione (PubChem CID 650364) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
PubChem CID650364
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
SMILESCCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H18N4O3S/c1-4-19-7-6-16-8-9(13-12(16)20-5-2)15(3)11(18)14-10(8)17/h4-7H2,1-3H3,(H,14,17,18)
InChIKeyHQOZEKCTDNUKPB-UHFFFAOYSA-N
XLogP0.57
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
8-[(dipropylamino)methyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione
CID 7137206
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
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
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione (CID 650364) is 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione is CCOCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione?
The InChIKey is HQOZEKCTDNUKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-4-19-7-6-16-8-9(13-12(16)20-5-2)15(3)11(18)14-10(8)17/h4-7H2,1-3H3,(H,14,17,18).
What are the key properties of 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione?
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione has a molecular weight of 298.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 650364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).