CID 122637

4'-azidothymidine 5'-triphosphate

Structural Information

Molecular Formula
C10H16N5O14P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-])O
InChI
InChI=1S/C10H16N5O14P3/c1-5-3-15(9(18)12-8(5)17)7-2-6(16)10(27-7,13-14-11)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6-7,16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,12,17,18)(H2,19,20,21)/t6-,7+,10+/m0/s1
InChIKey
IWEKENYUWQNKCU-NYNCVSEMSA-N
Compound name
[[(2R,3S,5R)-2-azido-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

522.99066 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.99794 186.1
[M+Na]+ 545.97988 190.8
[M-H]- 521.98338 185.9
[M+NH4]+ 541.02448 188.2
[M+K]+ 561.95382 186.3
[M+H-H2O]+ 505.98792 174.8
[M+HCOO]- 567.98886 191.2
[M+CH3COO]- 582.00451 227.8
[M+Na-2H]- 543.96533 202.7
[M]+ 522.99011 191.7
[M]- 522.99121 191.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe