CID 3034391

Thioinosinic acid

Structural Information

Molecular Formula
C10H13N4O7PS
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKRFOXLVOKTUTA-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

10200
Patents

364.02426 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03154 176.6
[M+Na]+ 387.01348 183.6
[M+NH4]+ 382.05808 178.2
[M+K]+ 402.98742 186.4
[M-H]- 363.01698 173.3
[M+Na-2H]- 384.99893 174.8
[M]+ 364.02371 176.3
[M]- 364.02481 176.3
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