CID 440317

Gamma-thio-atp

Structural Information

Molecular Formula
C10H16N5O12P3S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

991
References

1757
Patents

522.9729 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.98018 203.3
[M+Na]+ 545.96212 210.6
[M-H]- 521.96562 198.3
[M+NH4]+ 541.00672 203.9
[M+K]+ 561.93606 205.9
[M+H-H2O]+ 505.97016 189.5
[M+HCOO]- 567.97110 206.4
[M+CH3COO]- 581.98675 230.3
[M+Na-2H]- 543.94757 195.6
[M]+ 522.97235 198.5
[M]- 522.97345 198.5
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.