[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate

C20H22N4O6 — CID 5379553

IUPAC[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H22N4O6/c1-11(25)30-17-13(28-5)9-12(10-14(17)29-6)7-8-15-21-18-16(22(15)2)19(26)24(4)20(27)23(18)3/h7-10H,1-6H3/b8-7+
InChIKeyPRJMFEGTCRNAOU-BQYQJAHWSA-N
MW414.42 g/mol
LogP1.08
Rot. Bonds5

About [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate (PubChem CID 5379553) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
PubChem CID5379553
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
SMILESCOc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H22N4O6/c1-11(25)30-17-13(28-5)9-12(10-14(17)29-6)7-8-15-21-18-16(22(15)2)19(26)24(4)20(27)23(18)3/h7-10H,1-6H3/b8-7+
InChIKeyPRJMFEGTCRNAOU-BQYQJAHWSA-N
XLogP1.08
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate 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 [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate (CID 5379553) is [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate is COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The InChIKey is PRJMFEGTCRNAOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-11(25)30-17-13(28-5)9-12(10-14(17)29-6)7-8-15-21-18-16(22(15)2)19(26)24(4)20(27)23(18)3/h7-10H,1-6H3/b8-7+.
What are the key properties of [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate has a molecular weight of 414.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 5379553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).