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
4
Annotation Hits

7
References

48
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 201.4
[M+Na]+ 545.96212 208.6
[M-H]- 521.96562 196.5
[M+NH4]+ 541.00672 202.0
[M+K]+ 561.93606 203.9
[M+H-H2O]+ 505.97016 187.6
[M+HCOO]- 567.97110 204.6
[M+CH3COO]- 581.98675 229.7
[M+Na-2H]- 543.94757 193.7
[M]+ 522.97235 196.6
[M]- 522.97345 196.6
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.