3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.4261 2.2966 0.1583 P 0 0 1 0 0 0 0 0 0 0 0 0
4.0765 1.2808 -0.6223 P 0 0 2 0 0 0 0 0 0 0 0 0
4.5496 -1.3708 0.5811 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -1.0472 0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -3.6883 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 0.8290 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -2.0497 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 2.0123 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 2.9515 -0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 3.1365 1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 2.4408 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 -0.1569 -0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 2.0583 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9628 1.2149 -1.8310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 -2.5287 0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -1.9108 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 -1.0077 1.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -0.5362 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6402 0.1869 0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4826 -2.3680 -0.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0406 -1.3541 0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9385 -2.0249 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -1.5579 0.2019 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4675 -0.0549 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7452 -0.8897 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 0.7964 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 1.8116 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 1.5301 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -2.3289 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -1.7642 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 -2.8625 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 -1.2151 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 -2.4095 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 0.4262 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 -0.2610 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -4.2996 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 1.0264 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -0.0425 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 2.8405 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 3.3351 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 2.9365 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7327 -3.3524 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0404 -2.6099 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 24 1 0 0 0 0
7 25 2 0 0 0 0
9 40 1 0 0 0 0
11 28 2 0 0 0 0
13 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
26 27 2 0 0 0 0
26 37 1 0 0 0 0
27 28 1 0 0 0 0
27 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
4.2 InChI
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
4.3 InChIKey
AHCYMLUZIRLXAA-SHYZEUOFSA-N
4.4 Canonical SMILES
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
4.5 Isomeric SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(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)
