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
3
Annotation Hits

16
References

7510
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 174.4
[M+Na]+ 387.01348 182.8
[M-H]- 363.01698 172.0
[M+NH4]+ 382.05808 182.5
[M+K]+ 402.98742 180.5
[M+H-H2O]+ 347.02152 166.8
[M+HCOO]- 409.02246 186.8
[M+CH3COO]- 423.03811 199.7
[M+Na-2H]- 384.99893 172.1
[M]+ 364.02371 177.0
[M]- 364.02481 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.