Xanthine (C5 H4 N4 O2)

bmst000151 Theoretical Data

Entry STAR file: bmst000151.str
Generated Data for: xanthine
BMRB Entry DOI: doi:10.13018/BMST000151
PDB file: bmst000151

Displaying

Natural Isotopic formula weight: 152.1108600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1141.977
2C2114.066
3C3152.636
4C4160.812
5C5153.032
6N6154.245
7N7123.360
8N8161.331
9N9262.344
10H128.508
11H139.425
12H147.201
13H157.117

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