ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate

C11H14BrN4O4+ — CID 78205813

IUPACethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCCOC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H14BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3/q+1
InChIKeyOHZYCAHWSRDBGC-UHFFFAOYSA-N
MW346.16 g/mol
LogP-0.38
Rot. Bonds3

About ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate

ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (PubChem CID 78205813) has the molecular formula C11H14BrN4O4+ and a molecular weight of 346.16 g/mol. Its IUPAC name is ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
PubChem CID78205813
Molecular FormulaC11H14BrN4O4+
Molecular Weight346.16 g/mol
Exact Mass345.02
IUPAC Nameethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCCOC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H14BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3/q+1
InChIKeyOHZYCAHWSRDBGC-UHFFFAOYSA-N
XLogP-0.38
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
Ethyl 2-[(4-imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetate
CID 140537501
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
sodium 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 74085567
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
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
7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The IUPAC name of ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (CID 78205813) is ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.
What is the SMILES notation for ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The canonical SMILES for ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is CCOC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The InChIKey is OHZYCAHWSRDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h7H,4-5H2,1-3H3/q+1.
What are the key properties of ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate has a molecular weight of 346.16 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is sourced from PubChem (CID 78205813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).