8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

C14H24N4O3S — CID 78304348

IUPAC8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N4O3S/c1-4-5-6-7-18-10-11(15-14(18)22-9-8-21-3)17(2)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20)
InChIKeyRRXJLUIUCHFWIO-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.10
Rot. Bonds7

About 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (PubChem CID 78304348) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
PubChem CID78304348
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N4O3S/c1-4-5-6-7-18-10-11(15-14(18)22-9-8-21-3)17(2)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20)
InChIKeyRRXJLUIUCHFWIO-UHFFFAOYSA-N
XLogP1.10
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-8-(3-methylbutylsulfanyl)-7-nonyl-4,5-dihydropurine-2,6-dione
CID 78303462
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 78304634
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303689
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (CID 78304348) is 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is CCCCCN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The InChIKey is RRXJLUIUCHFWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-4-5-6-7-18-10-11(15-14(18)22-9-8-21-3)17(2)13(20)16-12(10)19/h10-11H,4-9H2,1-3H3,(H,16,19,20).
What are the key properties of 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione has a molecular weight of 328.44 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78304348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).