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

C22H24N4O2S — CID 78303569

IUPAC7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-25-19-18(20(27)24-21(25)28)26(15-17-11-6-3-7-12-17)22(23-19)29-14-8-13-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3,(H,24,27,28)
InChIKeyWKYKNVDLWMJICB-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.10
Rot. Bonds6

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

7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78303569) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
PubChem CID78303569
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2Cc1ccccc1
InChIInChI=1S/C22H24N4O2S/c1-25-19-18(20(27)24-21(25)28)26(15-17-11-6-3-7-12-17)22(23-19)29-14-8-13-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3,(H,24,27,28)
InChIKeyWKYKNVDLWMJICB-UHFFFAOYSA-N
XLogP3.10
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione (CID 78303569) is 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(SCCCc1ccccc1)N2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is WKYKNVDLWMJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-25-19-18(20(27)24-21(25)28)26(15-17-11-6-3-7-12-17)22(23-19)29-14-8-13-16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-15H2,1H3,(H,24,27,28).
What are the key properties of 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione?
7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 408.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).