ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate

C13H18BrN4O4+ — CID 76845752

IUPACethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
SMILESCCOC(=O)CCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H18BrN4O4/c1-4-22-8(19)6-5-7-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h9H,4-7H2,1-3H3/q+1
InChIKeyRYXWZYNEQDCNCM-UHFFFAOYSA-N
MW374.22 g/mol
LogP0.40
Rot. Bonds5

About ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate

ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate (PubChem CID 76845752) has the molecular formula C13H18BrN4O4+ and a molecular weight of 374.22 g/mol. Its IUPAC name is ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
PubChem CID76845752
Molecular FormulaC13H18BrN4O4+
Molecular Weight374.22 g/mol
Exact Mass373.05
IUPAC Nameethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
SMILESCCOC(=O)CCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H18BrN4O4/c1-4-22-8(19)6-5-7-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h9H,4-7H2,1-3H3/q+1
InChIKeyRYXWZYNEQDCNCM-UHFFFAOYSA-N
XLogP0.40
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 50.40
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'}

Analyze ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butyl acetate
CID 73503443
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330
ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate
CID 75608988
butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
CID 75609020
ethyl 4-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845753
ethyl 4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoate
CID 77068674
ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
CID 77068680
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoic acid
CID 78169596
methyl 2-[8-bromo-7-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-1-yl]acetate
CID 78202553
ethyl 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 78203588
methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 78204988
ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
CID 78205813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate?
The IUPAC name of ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate (CID 76845752) is ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate.
What is the SMILES notation for ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate?
The canonical SMILES for ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate is CCOC(=O)CCC[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate?
The InChIKey is RYXWZYNEQDCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN4O4/c1-4-22-8(19)6-5-7-18-9-10(15-12(18)14)16(2)13(21)17(3)11(9)20/h9H,4-7H2,1-3H3/q+1.
What are the key properties of ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate?
ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate has a molecular weight of 374.22 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate is sourced from PubChem (CID 76845752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).