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157466-98-3 | Imidazo[5,1-d]-1,2,3,5-tetrazine-3(4H)-acetic acid, 8-(aminocarbonyl)-4-oxo-
CAS No: 157466-98-3 Catalog No: AG001PH4 MDL No:
Product Description
Catalog Number:
AG001PH4
Chemical Name:
Imidazo[5,1-d]-1,2,3,5-tetrazine-3(4H)-acetic acid, 8-(aminocarbonyl)-4-oxo-
CAS Number:
157466-98-3
Molecular Formula:
C7H6N6O4
Molecular Weight:
238.1603
IUPAC Name:
2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid
InChI:
InChI=1S/C7H6N6O4/c8-5(16)4-6-10-11-13(1-3(14)15)7(17)12(6)2-9-4/h2H,1H2,(H2,8,16)(H,14,15)
InChI Key:
SSEWJYFCBNVBAI-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1nnc2n(c1=O)cnc2C(=O)N
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.045g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
238.163g/mol
Monoisotopic Mass:
238.045g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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