3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
-2.9902 -0.7607 0.7423 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 1.8799 -0.3021 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 0.1971 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 -0.4233 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 0.1165 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 1.9605 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 2.5941 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -2.2238 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 2.4510 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 -1.7758 -0.6210 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.0141 0.1103 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8312 -0.7437 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2834 -0.9624 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5995 -1.5862 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -0.2781 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -0.0702 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 -3.1889 -0.6239 C 1 0 0 0 0 0 0 0 0 0 0 0
5.2447 1.2545 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 1.4493 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -0.2682 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -1.7003 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -1.4263 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 0.0264 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 -2.3975 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 -1.6193 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 0.5844 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -0.2904 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -0.0841 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2728 -0.8991 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -3.7942 -1.0850 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7931 -3.5734 0.3882 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0676 -3.3736 -1.2207 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4850 0.6121 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4028 1.2834 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 2.0880 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 -0.8207 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 -0.1817 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 2.8211 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 3.5705 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 1.4560 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2798 0.6494 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0274 2.4029 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 2 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 2 0 0 0 0
2 11 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 0 0 0 0
6 38 1 0 0 0 0
7 39 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
M ISO 4 17 13 30 2 31 2 32 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[1-hydroxy-3-[pentyl(trideuterio(113C)methyl)amino]-1-phosphonopropyl]phosphonic acid
4.2 InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/i2+1D3
4.3 InChIKey
MPBVHIBUJCELCL-JVXUGDAPSA-N
4.4 Canonical SMILES
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
4.5 Isomeric SMILES
[2H][13C]([2H])([2H])N(CCCCC)CCC(O)(P(=O)(O)O)P(=O)(O)O
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)
