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

C13H20N4O3S — CID 78304634

IUPAC8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N4O3S/c1-8(2)7-17-9-10(14-13(17)21-6-5-20-4)16(3)12(19)15-11(9)18/h9-10H,1,5-7H2,2-4H3,(H,15,18,19)
InChIKeySXVIKAZOCQQLFW-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.49
Rot. Bonds5

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

8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78304634) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
PubChem CID78304634
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H20N4O3S/c1-8(2)7-17-9-10(14-13(17)21-6-5-20-4)16(3)12(19)15-11(9)18/h9-10H,1,5-7H2,2-4H3,(H,15,18,19)
InChIKeySXVIKAZOCQQLFW-UHFFFAOYSA-N
XLogP0.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (CID 78304634) is 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is C=C(C)CN1C(SCCOC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is SXVIKAZOCQQLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)7-17-9-10(14-13(17)21-6-5-20-4)16(3)12(19)15-11(9)18/h9-10H,1,5-7H2,2-4H3,(H,15,18,19).
What are the key properties of 8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 312.40 g/mol, XLogP of 0.49, 5 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-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).