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1788041-59-7

1788041-59-7 | 1,2,4-Triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylic acid, 5,6-dihydro-, 7-(1,1-dimethylethyl) ester, sodium salt (1:1)

CAS No: 1788041-59-7 Catalog No: AG0026CC MDL No:

Product Description

Catalog Number:
AG0026CC
Chemical Name:
1,2,4-Triazolo[4,3-a]pyrazine-3,7(8H)-dicarboxylic acid, 5,6-dihydro-, 7-(1,1-dimethylethyl) ester, sodium salt (1:1)
CAS Number:
1788041-59-7
Molecular Formula:
C11H15N4NaO4
Molecular Weight:
290.2510
IUPAC Name:
sodium;7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
InChI:
InChI=1S/C11H16N4O4.Na/c1-11(2,3)19-10(18)14-4-5-15-7(6-14)12-13-8(15)9(16)17;/h4-6H2,1-3H3,(H,16,17);/q;+1/p-1
InChI Key:
KKWSPLUQLIFLJN-UHFFFAOYSA-M
SMILES:
O=C(N1CCn2c(C1)nnc2C(=O)[O-])OC(C)(C)C.[Na+]

Properties

Complexity:
387  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
290.099g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.255g/mol
Monoisotopic Mass:
290.099g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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