9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione

C16H28N4O3 — CID 67735621

IUPAC9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H28N4O3/c1-18-12-20(10-8-6-4-3-5-7-9-11-21)15-13(18)14(22)17-16(23)19(15)2/h21H,3-12H2,1-2H3,(H,17,22,23)
InChIKeyWJORUVJXYNPLBH-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.01
Rot. Bonds9

About 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 67735621) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID67735621
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H28N4O3/c1-18-12-20(10-8-6-4-3-5-7-9-11-21)15-13(18)14(22)17-16(23)19(15)2/h21H,3-12H2,1-2H3,(H,17,22,23)
InChIKeyWJORUVJXYNPLBH-UHFFFAOYSA-N
XLogP1.01
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 67735621) is 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione is CN1CN(CCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is WJORUVJXYNPLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-18-12-20(10-8-6-4-3-5-7-9-11-21)15-13(18)14(22)17-16(23)19(15)2/h21H,3-12H2,1-2H3,(H,17,22,23).
What are the key properties of 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 324.43 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-hydroxynonyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).