8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione

C19H24N4O2S — CID 3672300

IUPAC8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-4-5-9-12-23-15-16(21(2)19(25)22(3)17(15)24)20-18(23)26-13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyUIAPIDAEKOVUDM-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.92
Rot. Bonds7

About 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione

8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione (PubChem CID 3672300) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
PubChem CID3672300
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H24N4O2S/c1-4-5-9-12-23-15-16(21(2)19(25)22(3)17(15)24)20-18(23)26-13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyUIAPIDAEKOVUDM-UHFFFAOYSA-N
XLogP2.92
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315

Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione (CID 3672300) is 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione is CCCCCn1c(SCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione?
The InChIKey is UIAPIDAEKOVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-5-9-12-23-15-16(21(2)19(25)22(3)17(15)24)20-18(23)26-13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3.
What are the key properties of 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione?
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3672300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).