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

C12H14BrN4O5+ — CID 75608988

IUPACethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H14BrN4O5/c1-4-22-10(20)6(18)5-17-7-8(14-11(17)13)15(2)12(21)16(3)9(7)19/h7H,4-5H2,1-3H3/q+1
InChIKeyDPGZSVCPJBBRCQ-UHFFFAOYSA-N
MW374.17 g/mol
LogP-0.81
Rot. Bonds4

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

ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate (PubChem CID 75608988) has the molecular formula C12H14BrN4O5+ and a molecular weight of 374.17 g/mol. Its IUPAC name is ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate
PubChem CID75608988
Molecular FormulaC12H14BrN4O5+
Molecular Weight374.17 g/mol
Exact Mass373.01
IUPAC Nameethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C12H14BrN4O5/c1-4-22-10(20)6(18)5-17-7-8(14-11(17)13)15(2)12(21)16(3)9(7)19/h7H,4-5H2,1-3H3/q+1
InChIKeyDPGZSVCPJBBRCQ-UHFFFAOYSA-N
XLogP-0.81
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269530
butyl 3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanoate
CID 75609020
ethyl 4-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoate
CID 76845752
ethyl 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetate
CID 77068680
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 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate (CID 75608988) is ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate is CCOC(=O)C(=O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate?
The InChIKey is DPGZSVCPJBBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN4O5/c1-4-22-10(20)6(18)5-17-7-8(14-11(17)13)15(2)12(21)16(3)9(7)19/h7H,4-5H2,1-3H3/q+1.
What are the key properties of ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate?
ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate has a molecular weight of 374.17 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-bromo-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-oxopropanoate is sourced from PubChem (CID 75608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).