CID 454450

3'-shddatp

Structural Information

Molecular Formula
C10H16N5O11P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)S
InChI
InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-6(30)5(24-7)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h3-7,30H,1-2H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey
IUZAADPBJTZICC-DSYKOEDSSA-N
Compound name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.978 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.98528 191.0
[M+Na]+ 529.96722 208.2
[M-H]- 505.97072 186.7
[M+NH4]+ 525.01182 192.5
[M+K]+ 545.94116 196.7
[M+H-H2O]+ 489.97526 178.3
[M+HCOO]- 551.97620 212.2
[M+CH3COO]- 565.99185 229.5
[M+Na-2H]- 527.95267 192.3
[M]+ 506.97745 196.4
[M]- 506.97855 196.4
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.