3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 16 0 0 0 0 0 0 0999 V2000
-1.5242 0.0769 -0.1578 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 0.4963 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 -1.4086 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 1.0518 -1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 1.3157 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 -0.7231 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 -0.2044 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 0.0901 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -0.6948 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 0.7248 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -0.9476 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -1.7271 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 -1.0373 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 -1.5583 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 -0.0599 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 0.7414 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -1.5092 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
5 8 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
acetamidomethylphosphonic acid
4.2 InChI
InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)
4.3 InChIKey
FDNUAHPLMXZWLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCP(=O)(O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)