9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione

C17H30N4O3 — CID 54103886

IUPAC9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H30N4O3/c1-19-13-21(11-9-7-5-3-4-6-8-10-12-22)16-14(19)15(23)18-17(24)20(16)2/h22H,3-13H2,1-2H3,(H,18,23,24)
InChIKeyNCJZQGDZCPPMQS-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.40
Rot. Bonds10

About 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 54103886) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID54103886
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCN1CN(CCCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H30N4O3/c1-19-13-21(11-9-7-5-3-4-6-8-10-12-22)16-14(19)15(23)18-17(24)20(16)2/h22H,3-13H2,1-2H3,(H,18,23,24)
InChIKeyNCJZQGDZCPPMQS-UHFFFAOYSA-N
XLogP1.40
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.40
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-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 54103886) is 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione is CN1CN(CCCCCCCCCCO)c2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is NCJZQGDZCPPMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-19-13-21(11-9-7-5-3-4-6-8-10-12-22)16-14(19)15(23)18-17(24)20(16)2/h22H,3-13H2,1-2H3,(H,18,23,24).
What are the key properties of 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 338.45 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-hydroxydecyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 54103886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).