9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione

C17H15N5O5 — CID 11501545

IUPAC9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(CCON3C(=O)c4ccccc4C3=O)c2n(C)c1=O
InChIInChI=1S/C17H15N5O5/c1-19-13-12(16(25)20(2)17(19)26)18-9-21(13)7-8-27-22-14(23)10-5-3-4-6-11(10)15(22)24/h3-6,9H,7-8H2,1-2H3
InChIKeyHSZORJVIZBQTNT-UHFFFAOYSA-N
MW369.34 g/mol
LogP-0.34
Rot. Bonds4

About 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione

9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 11501545) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID11501545
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2ncn(CCON3C(=O)c4ccccc4C3=O)c2n(C)c1=O
InChIInChI=1S/C17H15N5O5/c1-19-13-12(16(25)20(2)17(19)26)18-9-21(13)7-8-27-22-14(23)10-5-3-4-6-11(10)15(22)24/h3-6,9H,7-8H2,1-2H3
InChIKeyHSZORJVIZBQTNT-UHFFFAOYSA-N
XLogP-0.34
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
CID 66576032
9-[2-[3,4-bis(3,4-dimethoxyphenyl)-2,5-dioxopyrrol-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 72737414
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
CID 162419679
9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 142408991
2-[2-[2-(4-butan-2-ylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethoxy]isoindole-1,3-dione
CID 91326951
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-[3-(propylamino)propoxy]isoindole-1,3-dione
CID 59259670
CID 140918990
CID 140918990

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione (CID 11501545) is 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2ncn(CCON3C(=O)c4ccccc4C3=O)c2n(C)c1=O.
What is the InChIKey of 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HSZORJVIZBQTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-19-13-12(16(25)20(2)17(19)26)18-9-21(13)7-8-27-22-14(23)10-5-3-4-6-11(10)15(22)24/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione?
9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 369.34 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 11501545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).