6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate

C15H19F3N4O4 — CID 525000

IUPAC6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N4O4/c1-9(26-13(24)15(16,17)18)6-4-5-7-22-12(23)10-11(19-8-20(10)2)21(3)14(22)25/h8-9H,4-7H2,1-3H3
InChIKeyZQNQBJNITRBVFR-UHFFFAOYSA-N
MW376.34 g/mol
LogP1.10
Rot. Bonds6

About 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate (PubChem CID 525000) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate
PubChem CID525000
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(F)(F)F
InChIInChI=1S/C15H19F3N4O4/c1-9(26-13(24)15(16,17)18)6-4-5-7-22-12(23)10-11(19-8-20(10)2)21(3)14(22)25/h8-9H,4-7H2,1-3H3
InChIKeyZQNQBJNITRBVFR-UHFFFAOYSA-N
XLogP1.10
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate (CID 525000) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(F)(F)F.
What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is ZQNQBJNITRBVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O4/c1-9(26-13(24)15(16,17)18)6-4-5-7-22-12(23)10-11(19-8-20(10)2)21(3)14(22)25/h8-9H,4-7H2,1-3H3.
What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate?
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 376.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 525000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).