methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate

C17H17N4O6+ — CID 118986876

IUPACmethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OC
InChIInChI=1S/C17H17N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3/q+1
InChIKeyPCWHMVKGFJOZMP-UHFFFAOYSA-N
MW373.35 g/mol
LogP0.08
Rot. Bonds5

About methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate

methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate (PubChem CID 118986876) has the molecular formula C17H17N4O6+ and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate
PubChem CID118986876
Molecular FormulaC17H17N4O6+
Molecular Weight373.35 g/mol
Exact Mass373.11
IUPAC Namemethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OC
InChIInChI=1S/C17H17N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3/q+1
InChIKeyPCWHMVKGFJOZMP-UHFFFAOYSA-N
XLogP0.08
TPSA109.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 50.08
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 methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate (CID 118986876) is methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(C2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)cc1OC.
What is the InChIKey of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate?
The InChIKey is PCWHMVKGFJOZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4O6/c1-20-15-13(16(23)21(2)17(20)24)18-14(19-15)9-5-6-10(11(7-9)25-3)27-8-12(22)26-4/h5-7H,8H2,1-4H3/q+1.
What are the key properties of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate?
methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate has a molecular weight of 373.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)-2-methoxyphenoxy]acetate is sourced from PubChem (CID 118986876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).