11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal

C18H28N4O3 — CID 54527415

IUPAC11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCC=O)c(=O)n2C
InChIInChI=1S/C18H28N4O3/c1-20-14-19-16-15(20)17(24)22(18(25)21(16)2)12-10-8-6-4-3-5-7-9-11-13-23/h13-14H,3-12H2,1-2H3
InChIKeyYUCLBYPVQCOXON-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.14
Rot. Bonds11

About 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal (PubChem CID 54527415) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal.

Molecular Properties

Compound Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
PubChem CID54527415
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCC=O)c(=O)n2C
InChIInChI=1S/C18H28N4O3/c1-20-14-19-16-15(20)17(24)22(18(25)21(16)2)12-10-8-6-4-3-5-7-9-11-13-23/h13-14H,3-12H2,1-2H3
InChIKeyYUCLBYPVQCOXON-UHFFFAOYSA-N
XLogP2.14
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209

Frequently Asked Questions

What is the IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal?
The IUPAC name of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal (CID 54527415) is 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal.
What is the SMILES notation for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal?
The canonical SMILES for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal is Cn1cnc2c1c(=O)n(CCCCCCCCCCC=O)c(=O)n2C.
What is the InChIKey of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal?
The InChIKey is YUCLBYPVQCOXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-20-14-19-16-15(20)17(24)22(18(25)21(16)2)12-10-8-6-4-3-5-7-9-11-13-23/h13-14H,3-12H2,1-2H3.
What are the key properties of 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal?
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal has a molecular weight of 348.45 g/mol, XLogP of 2.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal is sourced from PubChem (CID 54527415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).