3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione

C16H26N4O2 — CID 67735433

IUPAC3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione
SMILESC=CCCCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C16H26N4O2/c1-4-5-6-7-8-9-10-11-20-12-18(2)13-14(21)17-16(22)19(3)15(13)20/h4H,1,5-12H2,2-3H3,(H,17,21,22)
InChIKeyXMAPXZJPKQTZOP-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.81
Rot. Bonds8

About 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione

3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione (PubChem CID 67735433) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione
PubChem CID67735433
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione
SMILESC=CCCCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C16H26N4O2/c1-4-5-6-7-8-9-10-11-20-12-18(2)13-14(21)17-16(22)19(3)15(13)20/h4H,1,5-12H2,2-3H3,(H,17,21,22)
InChIKeyXMAPXZJPKQTZOP-UHFFFAOYSA-N
XLogP1.81
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione (CID 67735433) is 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione is C=CCCCCCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione?
The InChIKey is XMAPXZJPKQTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-5-6-7-8-9-10-11-20-12-18(2)13-14(21)17-16(22)19(3)15(13)20/h4H,1,5-12H2,2-3H3,(H,17,21,22).
What are the key properties of 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione?
3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione has a molecular weight of 306.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).