3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione

C20H32N4O2 — CID 67735390

IUPAC3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
SMILESC=CCCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C20H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-17(23(16)2)19(25)22-20(26)24(18)3/h4H,1,5-15H2,2-3H3,(H,22,25,26)
InChIKeyHPTGSVBPXLCWID-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.59
Rot. Bonds12

About 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione

3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione (PubChem CID 67735390) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
PubChem CID67735390
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
SMILESC=CCCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C20H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-17(23(16)2)19(25)22-20(26)24(18)3/h4H,1,5-15H2,2-3H3,(H,22,25,26)
InChIKeyHPTGSVBPXLCWID-UHFFFAOYSA-N
XLogP3.59
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
CID 67735435
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]-2-undecylpropanedioate
CID 67650435
N-decyl-N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-hydroxyundecyl]acetamide
CID 67650737
N-[11-(3,7-dimethyl-2,6-dioxopurin-8-yl)undecyl]pyrrolidine-2-carboxamide
CID 67651316
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 18963830
8-[6-(benzylamino)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 67779715
8-ethylsulfanyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823109
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione (CID 67735390) is 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione is C=CCCCCCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione?
The InChIKey is HPTGSVBPXLCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18-17(23(16)2)19(25)22-20(26)24(18)3/h4H,1,5-15H2,2-3H3,(H,22,25,26).
What are the key properties of 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione?
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione has a molecular weight of 360.50 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione is sourced from PubChem (CID 67735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).