CID 10143562

6-thioguanosine 5'-triphosphate

Structural Information

Molecular Formula
C10H16N5O13P3S
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N
InChI
InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(32)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,32)/t3-,5-,6-,9-/m1/s1
InChIKey
QENYANNAQSWPLM-UUOKFMHZSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

351
Patents

538.96783 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.97511 204.1
[M+Na]+ 561.95705 211.1
[M-H]- 537.96055 199.4
[M+NH4]+ 557.00165 204.7
[M+K]+ 577.93099 206.7
[M+H-H2O]+ 521.96509 190.7
[M+HCOO]- 583.96603 207.2
[M+CH3COO]- 597.98168 232.4
[M+Na-2H]- 559.94250 196.9
[M]+ 538.96728 198.7
[M]- 538.96838 198.7
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.