[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate

C22H24N4O6 — CID 21460362

IUPAC[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(OC(C)=O)c3OC(C)=O)n2C)n(CC)c1=O
InChIInChI=1S/C22H24N4O6/c1-6-25-20-18(21(29)26(7-2)22(25)30)24(5)17(23-20)12-11-15-9-8-10-16(31-13(3)27)19(15)32-14(4)28/h8-12H,6-7H2,1-5H3/b12-11+
InChIKeyBWXHOAVSRTZGHP-VAWYXSNFSA-N
MW440.46 g/mol
LogP1.96
Rot. Bonds6

About [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate

[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate (PubChem CID 21460362) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
PubChem CID21460362
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate
SMILESCCn1c(=O)c2c(nc(/C=C/c3cccc(OC(C)=O)c3OC(C)=O)n2C)n(CC)c1=O
InChIInChI=1S/C22H24N4O6/c1-6-25-20-18(21(29)26(7-2)22(25)30)24(5)17(23-20)12-11-15-9-8-10-16(31-13(3)27)19(15)32-14(4)28/h8-12H,6-7H2,1-5H3/b12-11+
InChIKeyBWXHOAVSRTZGHP-VAWYXSNFSA-N
XLogP1.96
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate (CID 21460362) is [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate is CCn1c(=O)c2c(nc(/C=C/c3cccc(OC(C)=O)c3OC(C)=O)n2C)n(CC)c1=O.
What is the InChIKey of [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
The InChIKey is BWXHOAVSRTZGHP-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-6-25-20-18(21(29)26(7-2)22(25)30)24(5)17(23-20)12-11-15-9-8-10-16(31-13(3)27)19(15)32-14(4)28/h8-12H,6-7H2,1-5H3/b12-11+.
What are the key properties of [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate?
[2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate has a molecular weight of 440.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 21460362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).