3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione

C26H46N4O3 — CID 67779862

IUPAC3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
SMILESCCCCCCCCCCC(OCCCCCCCC)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C26H46N4O3/c1-5-7-9-11-13-14-15-17-19-22(33-20-18-16-12-10-8-6-2)30-25(31)23-24(27-21-28(23)3)29(4)26(30)32/h21-22H,5-20H2,1-4H3
InChIKeyWRYHEDXYYKEGML-UHFFFAOYSA-N
MW462.68 g/mol
LogP5.84
Rot. Bonds18

About 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione

3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione (PubChem CID 67779862) has the molecular formula C26H46N4O3 and a molecular weight of 462.68 g/mol. Its IUPAC name is 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
PubChem CID67779862
Molecular FormulaC26H46N4O3
Molecular Weight462.68 g/mol
Exact Mass462.36
IUPAC Name3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione
SMILESCCCCCCCCCCC(OCCCCCCCC)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C26H46N4O3/c1-5-7-9-11-13-14-15-17-19-22(33-20-18-16-12-10-8-6-2)30-25(31)23-24(27-21-28(23)3)29(4)26(30)32/h21-22H,5-20H2,1-4H3
InChIKeyWRYHEDXYYKEGML-UHFFFAOYSA-N
XLogP5.84
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione (CID 67779862) is 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione is CCCCCCCCCCC(OCCCCCCCC)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione?
The InChIKey is WRYHEDXYYKEGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O3/c1-5-7-9-11-13-14-15-17-19-22(33-20-18-16-12-10-8-6-2)30-25(31)23-24(27-21-28(23)3)29(4)26(30)32/h21-22H,5-20H2,1-4H3.
What are the key properties of 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione?
3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione has a molecular weight of 462.68 g/mol, XLogP of 5.84, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(1-octoxyundecyl)purine-2,6-dione is sourced from PubChem (CID 67779862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).