CID 53936469

6-thioguanosine diphosphate

Structural Information

Molecular Formula
C10H15N5O10P2S
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=NC2=S)N
InChI
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5-,6-,9-/m1/s1
InChIKey
IUTNWRFYTFZSEK-UUOKFMHZSA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

197
Patents

459.0015 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00878 188.5
[M+Na]+ 481.99072 192.3
[M-H]- 457.99422 183.3
[M+NH4]+ 477.03532 191.0
[M+K]+ 497.96466 193.1
[M+H-H2O]+ 441.99876 178.6
[M+HCOO]- 503.99970 203.2
[M+CH3COO]- 518.01535 219.4
[M+Na-2H]- 479.97617 191.8
[M]+ 459.00095 196.3
[M]- 459.00205 196.3
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.