CID 16728450

3'-azido-3'-deoxythymidine 5'-(trichloromethyl)phosphonate

Structural Information

Molecular Formula
C11H13Cl3N5O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(Cl)(Cl)Cl)O)N=[N+]=[N-]
InChI
InChI=1S/C11H13Cl3N5O6P/c1-5-3-19(10(21)16-9(5)20)8-2-6(17-18-15)7(25-8)4-24-26(22,23)11(12,13)14/h3,6-8H,2,4H2,1H3,(H,22,23)(H,16,20,21)/t6-,7+,8+/m0/s1
InChIKey
NMCOTJDGVWWLRJ-XLPZGREQSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(trichloromethyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.9669 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.97418 195.3
[M+Na]+ 469.95612 201.7
[M-H]- 445.95962 198.2
[M+NH4]+ 465.00072 202.8
[M+K]+ 485.93006 194.3
[M+H-H2O]+ 429.96416 191.5
[M+HCOO]- 491.96510 206.2
[M+CH3COO]- 505.98075 219.2
[M+Na-2H]- 467.94157 200.3
[M]+ 446.96635 197.1
[M]- 446.96745 197.1
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.