3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione

C17H18N4O2S — CID 3120073

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C17H18N4O2S/c1-4-8-24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-7-5-6-11(2)9-12/h4-7,9H,1,8,10H2,2-3H3,(H,19,22,23)
InChIKeyHCYHCCQXTCTYCU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.06
Rot. Bonds5

About 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione

3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione (PubChem CID 3120073) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
PubChem CID3120073
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIInChI=1S/C17H18N4O2S/c1-4-8-24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-7-5-6-11(2)9-12/h4-7,9H,1,8,10H2,2-3H3,(H,19,22,23)
InChIKeyHCYHCCQXTCTYCU-UHFFFAOYSA-N
XLogP2.06
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651
3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3164283
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione (CID 3120073) is 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione is C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione?
The InChIKey is HCYHCCQXTCTYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-8-24-17-18-14-13(15(22)19-16(23)20(14)3)21(17)10-12-7-5-6-11(2)9-12/h4-7,9H,1,8,10H2,2-3H3,(H,19,22,23).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione has a molecular weight of 342.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3120073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).