2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione

C20H22N6O4 — CID 58942876

IUPAC2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
SMILESCCCCOc1nc(N)c2nc(OC)n(CCN3C(=O)c4ccccc4C3=O)c2n1
InChIInChI=1S/C20H22N6O4/c1-3-4-11-30-19-23-15(21)14-16(24-19)25(20(22-14)29-2)9-10-26-17(27)12-7-5-6-8-13(12)18(26)28/h5-8H,3-4,9-11H2,1-2H3,(H2,21,23,24)
InChIKeyQKCLDGPCEDMHAB-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.89
Rot. Bonds8

About 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione

2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione (PubChem CID 58942876) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
PubChem CID58942876
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
SMILESCCCCOc1nc(N)c2nc(OC)n(CCN3C(=O)c4ccccc4C3=O)c2n1
InChIInChI=1S/C20H22N6O4/c1-3-4-11-30-19-23-15(21)14-16(24-19)25(20(22-14)29-2)9-10-26-17(27)12-7-5-6-8-13(12)18(26)28/h5-8H,3-4,9-11H2,1-2H3,(H2,21,23,24)
InChIKeyQKCLDGPCEDMHAB-UHFFFAOYSA-N
XLogP1.89
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione (CID 58942876) is 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione is CCCCOc1nc(N)c2nc(OC)n(CCN3C(=O)c4ccccc4C3=O)c2n1.
What is the InChIKey of 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione?
The InChIKey is QKCLDGPCEDMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-3-4-11-30-19-23-15(21)14-16(24-19)25(20(22-14)29-2)9-10-26-17(27)12-7-5-6-8-13(12)18(26)28/h5-8H,3-4,9-11H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione?
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione has a molecular weight of 410.43 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58942876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).