2'-Deoxyguanosine 5'-triphosphate (C10 H16 N5 O13 P3)

bmst000158 Theoretical Data

Entry STAR file: bmst000158.str
Generated Data for: 2'-Deoxyguanosine 5'-triphosphate
BMRB Entry DOI: doi:10.13018/BMST000158
PDB file: bmst000158

Displaying

Natural Isotopic formula weight: 507.1810230000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1P1-3.138
2P2-0.935
3P35.477
4N1776.523
5N18162.240
6N19106.464
7N20243.250
8N21293.566
9C2269.191
10C2392.509
11C2487.451
12C2574.056
13C2640.785
14C27145.488
15C28135.176
16C29161.794
17C30124.449
18C31127.486
19H328.002
20H338.278
21H344.941
22H356.521
23H360.618
24H374.897
25H384.259
26H398.731
27H405.645
28H415.204
29H427.663
30H435.148
31H444.966
32H453.712
33H462.839
34H478.060

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773