9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione

C14H24N4O3 — CID 67735623

IUPAC9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCCC(O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C14H24N4O3/c1-4-10(19)7-5-6-8-18-9-16(2)11-12(20)15-14(21)17(3)13(11)18/h10,19H,4-9H2,1-3H3,(H,15,20,21)
InChIKeyBRMUXZISSPAZQA-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.23
Rot. Bonds6

About 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 67735623) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID67735623
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCCC(O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C14H24N4O3/c1-4-10(19)7-5-6-8-18-9-16(2)11-12(20)15-14(21)17(3)13(11)18/h10,19H,4-9H2,1-3H3,(H,15,20,21)
InChIKeyBRMUXZISSPAZQA-UHFFFAOYSA-N
XLogP0.23
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.23
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-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 67735623) is 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione is CCC(O)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is BRMUXZISSPAZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-4-10(19)7-5-6-8-18-9-16(2)11-12(20)15-14(21)17(3)13(11)18/h10,19H,4-9H2,1-3H3,(H,15,20,21).
What are the key properties of 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 296.37 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).