CID 72187

Azt triphosphate

Structural Information

Molecular Formula
C10H16N5O13P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKey
GLWHPRRGGYLLRV-XLPZGREQSA-N
Compound name
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

408
References

7406
Patents

506.99576 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.00304 193.0
[M+Na]+ 529.98498 197.6
[M-H]- 505.98848 192.4
[M+NH4]+ 525.02958 217.9
[M+K]+ 545.95892 193.7
[M+H-H2O]+ 489.99302 181.3
[M+HCOO]- 551.99396 241.2
[M+CH3COO]- 566.00961 227.7
[M+Na-2H]- 527.97043 208.3
[M]+ 506.99521 199.3
[M]- 506.99631 199.3
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.