methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate

C12H14BrN4O6+ — CID 78202553

IUPACmethyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2C(=NC(Br)=[N+]2CC(=O)OC)N(C)C1=O
InChIInChI=1S/C12H14BrN4O6/c1-15-9-8(16(11(13)14-9)4-6(18)22-2)10(20)17(12(15)21)5-7(19)23-3/h8H,4-5H2,1-3H3/q+1
InChIKeyVNNBAOWGONQVGT-UHFFFAOYSA-N
MW390.17 g/mol
LogP-1.23
Rot. Bonds4

About methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate

methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate (PubChem CID 78202553) has the molecular formula C12H14BrN4O6+ and a molecular weight of 390.17 g/mol. Its IUPAC name is methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
PubChem CID78202553
Molecular FormulaC12H14BrN4O6+
Molecular Weight390.17 g/mol
Exact Mass389.01
IUPAC Namemethyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C2C(=NC(Br)=[N+]2CC(=O)OC)N(C)C1=O
InChIInChI=1S/C12H14BrN4O6/c1-15-9-8(16(11(13)14-9)4-6(18)22-2)10(20)17(12(15)21)5-7(19)23-3/h8H,4-5H2,1-3H3/q+1
InChIKeyVNNBAOWGONQVGT-UHFFFAOYSA-N
XLogP-1.23
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443846
methyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443931
8-bromo-1,7-diethyl-3-methyl-5H-purin-7-ium-2,6-dione
CID 74526078
8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74526079
8-bromo-1-ethyl-3-methyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
CID 74526080
7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680963
ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74730933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The IUPAC name of methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate (CID 78202553) is methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate is COC(=O)CN1C(=O)C2C(=NC(Br)=[N+]2CC(=O)OC)N(C)C1=O.
What is the InChIKey of methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
The InChIKey is VNNBAOWGONQVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN4O6/c1-15-9-8(16(11(13)14-9)4-6(18)22-2)10(20)17(12(15)21)5-7(19)23-3/h8H,4-5H2,1-3H3/q+1.
What are the key properties of methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate?
methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate has a molecular weight of 390.17 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate is sourced from PubChem (CID 78202553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).