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113942-32-8 | Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3-(2-chloroethyl)-3,4-dihydro-4-oxo-
CAS No: 113942-32-8 Catalog No: AG000A4H MDL No:
Product Description
Catalog Number:
AG000A4H
Chemical Name:
Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3-(2-chloroethyl)-3,4-dihydro-4-oxo-
CAS Number:
113942-32-8
Molecular Formula:
C7H6ClN5O3
Molecular Weight:
243.6072
IUPAC Name:
3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid
InChI:
InChI=1S/C7H6ClN5O3/c8-1-2-13-7(16)12-3-9-4(6(14)15)5(12)10-11-13/h3H,1-2H2,(H,14,15)
InChI Key:
FOGTXLLWVRUBDH-UHFFFAOYSA-N
SMILES:
ClCCn1nnc2n(c1=O)cnc2C(=O)O
NSC Number:
382056
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.016g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.607g/mol
Monoisotopic Mass:
243.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
| Title | Journal |
|---|---|
| Antitumor imidazotetrazines. 41. Conjugation of the antitumor agents mitozolomide and temozolomide to peptides and lexitropsins bearing DNA major and minor groove-binding structural motifs. | Journal of medicinal chemistry 20021205 |
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