7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione

C15H24N4O2S — CID 2967939

IUPAC7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCCCCCCCn1c(SC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H24N4O2S/c1-5-6-7-8-9-10-19-11-12(16-14(19)22-4)17(2)15(21)18(3)13(11)20/h5-10H2,1-4H3
InChIKeyZAJDDOAARGGIMC-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.13
Rot. Bonds7

About 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione

7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione (PubChem CID 2967939) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
PubChem CID2967939
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
SMILESCCCCCCCn1c(SC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H24N4O2S/c1-5-6-7-8-9-10-19-11-12(16-14(19)22-4)17(2)15(21)18(3)13(11)20/h5-10H2,1-4H3
InChIKeyZAJDDOAARGGIMC-UHFFFAOYSA-N
XLogP2.13
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.13
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

2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-(2-methoxyethyl)-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 6462253
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione (CID 2967939) is 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione is CCCCCCCn1c(SC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
The InChIKey is ZAJDDOAARGGIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-5-6-7-8-9-10-19-11-12(16-14(19)22-4)17(2)15(21)18(3)13(11)20/h5-10H2,1-4H3.
What are the key properties of 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione?
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione has a molecular weight of 324.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 2967939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).