3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.2010 0.7613 0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -1.8585 -0.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1435 0.2675 -2.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 3.0262 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 2.0426 1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -0.1974 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 0.8929 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 -2.3942 0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -0.4930 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1913 -2.4257 0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 -0.8117 -0.8506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5718 -0.4338 0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9915 0.4738 -1.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3260 1.0730 0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5376 2.5759 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 -1.1055 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 0.9879 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 -0.4102 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 -1.1187 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -2.9741 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -1.1739 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 -0.2758 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4935 0.4722 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 -0.2087 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5617 1.3045 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3689 0.6235 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 1.3800 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 -1.1661 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -1.2057 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 1.1204 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2082 0.5932 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 3.1009 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3723 2.8469 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -2.6389 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 1.1348 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 1.8837 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 2.7780 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 0.4875 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 -4.0217 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8673 -1.5594 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -2.0512 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 0.4129 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -0.7922 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 0.6830 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8309 2.0265 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7464 1.8680 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
10 19 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
4.2 InChI
InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
4.3 InChIKey
CMTVBCOBYCGDJR-LSCFUAHRSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
4.5 Isomeric SMILES
C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)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)
