3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione

C19H24N4O2S — CID 3771553

IUPAC3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-4-5-6-10-23-15-16(22(3)18(25)21-17(15)24)20-19(23)26-12-14-9-7-8-13(2)11-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,21,24,25)
InChIKeyODTYOZMPWDMGOH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.21
Rot. Bonds7

About 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione

3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione (PubChem CID 3771553) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione
PubChem CID3771553
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-4-5-6-10-23-15-16(22(3)18(25)21-17(15)24)20-19(23)26-12-14-9-7-8-13(2)11-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,21,24,25)
InChIKeyODTYOZMPWDMGOH-UHFFFAOYSA-N
XLogP3.21
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione (CID 3771553) is 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione is CCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione?
The InChIKey is ODTYOZMPWDMGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-5-6-10-23-15-16(22(3)18(25)21-17(15)24)20-19(23)26-12-14-9-7-8-13(2)11-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,21,24,25).
What are the key properties of 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione?
3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(3-methylphenyl)methylsulfanyl]-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3771553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).