CID 196416

Datpalphas

Structural Information

Molecular Formula
C10H16N5O11P3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1
InChIKey
CCPIKNHZOWQALM-DLQJRSQOSA-N
Compound name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

762
Patents

506.978 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.98528 200.8
[M+Na]+ 529.96722 208.4
[M-H]- 505.97072 195.7
[M+NH4]+ 525.01182 201.4
[M+K]+ 545.94116 203.3
[M+H-H2O]+ 489.97526 186.6
[M+HCOO]- 551.97620 204.0
[M+CH3COO]- 565.99185 227.9
[M+Na-2H]- 527.95267 192.6
[M]+ 506.97745 196.5
[M]- 506.97855 196.5
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.