CID 3013612

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

Structural Information

Molecular Formula
C11H16F2N5O10P3S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(OP(=O)(C(F)(F)P(=O)(O)O)O)S)N=[N+]=[N-]
InChI
InChI=1S/C11H16F2N5O10P3S2/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(27-8)4-26-31(32,33)28-30(24,25)11(12,13)29(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,32,33)(H,15,19,20)(H2,21,22,23)/t6-,7+,8+/m0/s1
InChIKey
KWRKCYRYCACOAP-XLPZGREQSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphinothioyl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

572.95197 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.95925 218.1
[M+Na]+ 595.94119 226.4
[M-H]- 571.94469 225.8
[M+NH4]+ 590.98579 225.3
[M+K]+ 611.91513 214.1
[M+H-H2O]+ 555.94923 187.6
[M+HCOO]- 617.95017 247.8
[M+CH3COO]- 631.96582 237.1
[M+Na-2H]- 593.92664 226.2
[M]+ 572.95142 211.7
[M]- 572.95252 211.7
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.