CID 188350

5'-methylthiotubercidin

Structural Information

Molecular Formula
C12H16N4O3S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
InChIKey
WBPLMFVTQMIPLW-MFYTUXHUSA-N
Compound name
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

15
Patents

296.0943 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10158 164.7
[M+Na]+ 319.08352 175.5
[M-H]- 295.08702 167.9
[M+NH4]+ 314.12812 179.1
[M+K]+ 335.05746 171.7
[M+H-H2O]+ 279.09156 158.7
[M+HCOO]- 341.09250 178.3
[M+CH3COO]- 355.10815 176.0
[M+Na-2H]- 317.06897 163.7
[M]+ 296.09375 168.0
[M]- 296.09485 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe