CID 137250051

Thioguanine-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)S)N=C(NC2=O)N
InChI
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(28)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16,28H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKey
WMZZSTIJXUGJNH-UUOKFMHZSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0015 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.00878 191.3
[M+Na]+ 481.99072 194.0
[M+NH4]+ 477.03532 189.5
[M+K]+ 497.96466 201.3
[M-H]- 457.99422 185.8
[M+Na-2H]- 479.97617 187.2
[M]+ 459.00095 189.4
[M]- 459.00205 189.4
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

No patent data available for this compound.