7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione

C24H28N4O2S — CID 3418838

IUPAC7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCCCCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H28N4O2S/c1-4-5-6-9-15-28-20-21(26(2)24(30)27(3)22(20)29)25-23(28)31-16-18-13-10-12-17-11-7-8-14-19(17)18/h7-8,10-14H,4-6,9,15-16H2,1-3H3
InChIKeyHVHRQDQWMGSTJW-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.46
Rot. Bonds8

About 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione

7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 3418838) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
PubChem CID3418838
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
SMILESCCCCCCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H28N4O2S/c1-4-5-6-9-15-28-20-21(26(2)24(30)27(3)22(20)29)25-23(28)31-16-18-13-10-12-17-11-7-8-14-19(17)18/h7-8,10-14H,4-6,9,15-16H2,1-3H3
InChIKeyHVHRQDQWMGSTJW-UHFFFAOYSA-N
XLogP4.46
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.46
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-pentylpurine-2,6-dione
CID 3672300
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
7-ethyl-8-[(2-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 892910
8-[(2-methoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 889586
7-butyl-8-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 3178544
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987958
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
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione (CID 3418838) is 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione is CCCCCCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is HVHRQDQWMGSTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-4-5-6-9-15-28-20-21(26(2)24(30)27(3)22(20)29)25-23(28)31-16-18-13-10-12-17-11-7-8-14-19(17)18/h7-8,10-14H,4-6,9,15-16H2,1-3H3.
What are the key properties of 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione?
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 436.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 3418838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).