8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

C20H22N5O6+ — CID 118986909

IUPAC8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCOCC1
InChIInChI=1S/C20H22N5O6/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-4-5-13(29-3)14(10-12)31-11-15(26)25-6-8-30-9-7-25/h4-5,10H,6-9,11H2,1-3H3/q+1
InChIKeyJQPLYEROKSNDSJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP-0.23
Rot. Bonds5

About 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 118986909) has the molecular formula C20H22N5O6+ and a molecular weight of 428.43 g/mol. Its IUPAC name is 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID118986909
Molecular FormulaC20H22N5O6+
Molecular Weight428.43 g/mol
Exact Mass428.16
IUPAC Name8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCOc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCOCC1
InChIInChI=1S/C20H22N5O6/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-4-5-13(29-3)14(10-12)31-11-15(26)25-6-8-30-9-7-25/h4-5,10H,6-9,11H2,1-3H3/q+1
InChIKeyJQPLYEROKSNDSJ-UHFFFAOYSA-N
XLogP-0.23
TPSA113.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 118986909) is 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OCC(=O)N1CCOCC1.
What is the InChIKey of 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is JQPLYEROKSNDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O6/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)12-4-5-13(29-3)14(10-12)31-11-15(26)25-6-8-30-9-7-25/h4-5,10H,6-9,11H2,1-3H3/q+1.
What are the key properties of 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 428.43 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 118986909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).