CID 3000543

2'-deoxy-6-thioguanosine 5'-triphosphate

Structural Information

Molecular Formula
C10H16N5O12P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=S)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1
InChIKey
BXZRFHUVVWIHMV-KVQBGUIXSA-N
Compound name
[[(2R,3S,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

55
Patents

522.9729 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.98018 201.5
[M+Na]+ 545.96212 207.5
[M+NH4]+ 541.00672 202.9
[M+K]+ 561.93606 205.2
[M-H]- 521.96562 196.2
[M+Na-2H]- 543.94757 200.4
[M]+ 522.97235 200.6
[M]- 522.97345 200.6
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