3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione

C25H40N4O2 — CID 67735435

IUPAC3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C25H40N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22(28(21)2)24(30)27-25(31)29(23)3/h8-9,11-12H,4-7,10,13-20H2,1-3H3,(H,27,30,31)/b9-8-,12-11-
InChIKeyOZFBNKXMGUOQJT-MURFETPASA-N
MW428.62 g/mol
LogP5.32
Rot. Bonds15

About 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione

3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione (PubChem CID 67735435) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
PubChem CID67735435
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C25H40N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22(28(21)2)24(30)27-25(31)29(23)3/h8-9,11-12H,4-7,10,13-20H2,1-3H3,(H,27,30,31)/b9-8-,12-11-
InChIKeyOZFBNKXMGUOQJT-MURFETPASA-N
XLogP5.32
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.32
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'}

Analyze 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
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
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
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
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione (CID 67735435) is 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione is CCCCC/C=C\C/C=C\CCCCCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione?
The InChIKey is OZFBNKXMGUOQJT-MURFETPASA-N. The full InChI is InChI=1S/C25H40N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22(28(21)2)24(30)27-25(31)29(23)3/h8-9,11-12H,4-7,10,13-20H2,1-3H3,(H,27,30,31)/b9-8-,12-11-.
What are the key properties of 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione?
3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione has a molecular weight of 428.62 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione is sourced from PubChem (CID 67735435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).