CID 5279007

3'-azido-5'-(.beta.,.gamma.-dichloromethylene)triphosphate-3',5'-dideoxy-thymidine

Structural Information

Molecular Formula
C11H16Cl2N5O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)N=[N+]=[N-]
InChI
InChI=1S/C11H16Cl2N5O11P3/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(28-8)4-30(21,22)29-32(26,27)11(12,13)31(23,24)25/h3,6-8H,2,4H2,1H3,(H,21,22)(H,26,27)(H,15,19,20)(H2,23,24,25)/t6-,7+,8+/m0/s1
InChIKey
CSJQTVMHJYVYLX-XLPZGREQSA-N
Compound name
[[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.9436 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.95088 205.6
[M+Na]+ 579.93282 217.5
[M-H]- 555.93632 221.4
[M+NH4]+ 574.97742 214.7
[M+K]+ 595.90676 203.0
[M+H-H2O]+ 539.94086 176.1
[M+HCOO]- 601.94180 237.4
[M+CH3COO]- 615.95745 232.7
[M+Na-2H]- 577.91827 192.4
[M]+ 556.94305 202.9
[M]- 556.94415 202.9
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.