methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate

C12H13BrN4O6 — CID 658783

IUPACmethyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O
InChIInChI=1S/C12H13BrN4O6/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/h4-5H2,1-3H3
InChIKeyJHLJCNYFVWPQQL-UHFFFAOYSA-N
MW389.16 g/mol
LogP-0.99
Rot. Bonds4

About methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate

methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 658783) has the molecular formula C12H13BrN4O6 and a molecular weight of 389.16 g/mol. Its IUPAC name is methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
PubChem CID658783
Molecular FormulaC12H13BrN4O6
Molecular Weight389.16 g/mol
Exact Mass388.00
IUPAC Namemethyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O
InChIInChI=1S/C12H13BrN4O6/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/h4-5H2,1-3H3
InChIKeyJHLJCNYFVWPQQL-UHFFFAOYSA-N
XLogP-0.99
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate (CID 658783) is methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(=O)c2c(nc(Br)n2CC(=O)OC)n(C)c1=O.
What is the InChIKey of methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is JHLJCNYFVWPQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O6/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/h4-5H2,1-3H3.
What are the key properties of methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 389.16 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 658783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).