CID 6912022

3'-azido-3'-deoxythymidine 5'-.beta.,.gamma.-difluoromethylene-.alpha.-p-thiotriphosphate

Structural Information

Molecular Formula
C11H16F2N5O11P3S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C11H16F2N5O11P3S/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-27-32(26,33)29-31(24,25)11(12,13)30(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,33)(H,15,19,20)(H2,21,22,23)/t6-,7+,8+,32?/m0/s1
InChIKey
SEPPCSOAWWUILK-GZUPTARXSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.9748 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.98208 212.7
[M+Na]+ 579.96402 221.8
[M-H]- 555.96752 223.9
[M+NH4]+ 575.00862 219.5
[M+K]+ 595.93796 207.8
[M+H-H2O]+ 539.97206 180.9
[M+HCOO]- 601.97300 242.5
[M+CH3COO]- 615.98865 234.1
[M+Na-2H]- 577.94947 221.8
[M]+ 556.97425 204.3
[M]- 556.97535 204.3
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.