3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
3.8997 2.3484 0.1410 P 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -1.1905 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -3.7099 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -3.8207 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 0.8807 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 2.6871 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2491 2.0437 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 3.3874 1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -1.2923 0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 0.9965 -0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0023 1.6174 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 0.4759 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.5639 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9460 -1.8776 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -2.0307 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2135 -2.4909 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6826 -2.6117 -0.5001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8891 -1.4282 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3034 -0.1572 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 0.0599 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -1.8614 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0900 0.3056 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -0.8555 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 1.5656 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2636 -0.7089 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3728 2.2173 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6598 2.8863 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 -2.8667 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 -1.7388 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -2.6167 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 -1.6543 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 0.1410 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 -0.3191 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 -2.9230 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 -4.3508 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 -4.5575 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 3.0448 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7495 2.7737 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 3.3086 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 3.6013 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 -2.7679 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -1.8898 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 3.5710 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7703 2.7970 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 19 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 20 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 25 2 0 0 0 0
13 24 2 0 0 0 0
13 26 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
4.2 InChI
InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
4.3 InChIKey
URLYINUFLXOMHP-HTVVRFAVSA-N
4.4 Canonical SMILES
CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)C(=N1)N
4.5 Isomeric SMILES
CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C(=N1)N
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)
