8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C13H20N4O3S — CID 167999169

IUPAC8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC
InChIInChI=1S/C13H20N4O3S/c1-4-5-8-21-13-14-10-9(17(13)6-7-20-3)11(18)15-12(19)16(10)2/h4-5,9-10H,6-8H2,1-3H3,(H,15,18,19)/b5-4+
InChIKeyQNUGGTGWQKIYKX-SNAWJCMRSA-N
MW312.40 g/mol
LogP0.49
Rot. Bonds5

About 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 167999169) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID167999169
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESC/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC
InChIInChI=1S/C13H20N4O3S/c1-4-5-8-21-13-14-10-9(17(13)6-7-20-3)11(18)15-12(19)16(10)2/h4-5,9-10H,6-8H2,1-3H3,(H,15,18,19)/b5-4+
InChIKeyQNUGGTGWQKIYKX-SNAWJCMRSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(E)-but-2-enyl]-8-[(E)-but-2-enyl]sulfanyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999158
7-(2-methoxyethyl)-3-methyl-8-octylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303853
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134
8-(2-methoxyethylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304348
7-(2-methoxyethyl)-3-methyl-8-(naphthalen-1-ylmethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78375153
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 78304634
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74806737
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 167999169) is 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is C/C=C/CSC1=NC2C(C(=O)NC(=O)N2C)N1CCOC.
What is the InChIKey of 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is QNUGGTGWQKIYKX-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-4-5-8-21-13-14-10-9(17(13)6-7-20-3)11(18)15-12(19)16(10)2/h4-5,9-10H,6-8H2,1-3H3,(H,15,18,19)/b5-4+.
What are the key properties of 8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-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-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 167999169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).