2-(2-methyl-6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid|{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0<sup>2</sup>,<sup>6</sup>]trideca-1(9),3,5,7,12-pentaen-11-yl}a...

General Information

Structure

Molecular Formula

C₁₁H₉N₅O₃

Molecular Mass

259.22086

Exact Mass

259.07053917

Charge

InChI

InChI=1S/C11H9N5O3/c1-6-13-11-12-4-7-8(16(11)14-6)2-3-15(10(7)19)5-9(17)18/h2-4H,5H2,1H3,(H,17,18)

InChIKey

XPYZHXFUWFZFST-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1ccc2c(c1=O)cnc1n2nc(n1)C

Isomeric Smiles

n12c(nc(n2)C)ncc2c1ccn(c2=O)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.7939646

H Acceptors

H Donor

LogD (pH = 5.5)

-2.5855036

LogD (pH = 7.4)

-3.4827073

Log P

0.06822214

Molar Refractivity

76.4659

Polarizability

23.285467

Polar Surface Area

100.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(2-methyl-6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid(2-Methyl-6-oxopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-7(6H)-yl)acetic acid

IUPAC name

2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid 2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

IUPAC Traditional name

{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid {4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD13176425

PubChem SID

162026797

PubChem CID

28935048

Registration numbers

Properties

Safety Information

MSDS Link