7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione

C17H30N4O3S — CID 78303853

IUPAC7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC
InChIInChI=1S/C17H30N4O3S/c1-4-5-6-7-8-9-12-25-17-18-14-13(21(17)10-11-24-3)15(22)19-16(23)20(14)2/h13-14H,4-12H2,1-3H3,(H,19,22,23)
InChIKeyZVKVZJNZLJNSCF-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.27
Rot. Bonds10

About 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione

7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303853) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID78303853
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC
InChIInChI=1S/C17H30N4O3S/c1-4-5-6-7-8-9-12-25-17-18-14-13(21(17)10-11-24-3)15(22)19-16(23)20(14)2/h13-14H,4-12H2,1-3H3,(H,19,22,23)
InChIKeyZVKVZJNZLJNSCF-UHFFFAOYSA-N
XLogP2.27
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999169
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
7-[(2-chlorophenyl)methyl]-8-heptylsulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303543

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione (CID 78303853) is 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione is CCCCCCCCSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC.
What is the InChIKey of 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is ZVKVZJNZLJNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-4-5-6-7-8-9-12-25-17-18-14-13(21(17)10-11-24-3)15(22)19-16(23)20(14)2/h13-14H,4-12H2,1-3H3,(H,19,22,23).
What are the key properties of 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione?
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 370.52 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).