3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione

C23H26N4O2S — CID 78303605

IUPAC3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2CCc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-26-20-19(21(28)25-22(26)29)27(15-14-18-11-6-3-7-12-18)23(24-20)30-16-8-13-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,28,29)
InChIKeyZJKWCAABFAPEJO-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.14
Rot. Bonds7

About 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78303605) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78303605
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2CCc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-26-20-19(21(28)25-22(26)29)27(15-14-18-11-6-3-7-12-18)23(24-20)30-16-8-13-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,28,29)
InChIKeyZJKWCAABFAPEJO-UHFFFAOYSA-N
XLogP3.14
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
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
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78303605) is 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2CCc1ccccc1.
What is the InChIKey of 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is ZJKWCAABFAPEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26-20-19(21(28)25-22(26)29)27(15-14-18-11-6-3-7-12-18)23(24-20)30-16-8-13-17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,28,29).
What are the key properties of 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 422.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).