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

C10H12BrN4O4+ — CID 78204988

IUPACmethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCOC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12BrN4O4/c1-13-7-6(8(17)14(2)10(13)18)15(9(11)12-7)4-5(16)19-3/h6H,4H2,1-3H3/q+1
InChIKeyDYFNCNXOYGMPBG-UHFFFAOYSA-N
MW332.13 g/mol
LogP-0.77
Rot. Bonds2

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

methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (PubChem CID 78204988) has the molecular formula C10H12BrN4O4+ and a molecular weight of 332.13 g/mol. Its IUPAC name is methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
PubChem CID78204988
Molecular FormulaC10H12BrN4O4+
Molecular Weight332.13 g/mol
Exact Mass331.00
IUPAC Namemethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate
SMILESCOC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12BrN4O4/c1-13-7-6(8(17)14(2)10(13)18)15(9(11)12-7)4-5(16)19-3/h6H,4H2,1-3H3/q+1
InChIKeyDYFNCNXOYGMPBG-UHFFFAOYSA-N
XLogP-0.77
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 5-0.77
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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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-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The IUPAC name of methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate (CID 78204988) is methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate.
What is the SMILES notation for methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The canonical SMILES for methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is COC(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
The InChIKey is DYFNCNXOYGMPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN4O4/c1-13-7-6(8(17)14(2)10(13)18)15(9(11)12-7)4-5(16)19-3/h6H,4H2,1-3H3/q+1.
What are the key properties of methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate?
methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate has a molecular weight of 332.13 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate is sourced from PubChem (CID 78204988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).