CID 474937

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxysulfonylcarbamoyloxymethylphosphonic acid

Structural Information

Molecular Formula
C12H17N6O11PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COS(=O)(=O)NC(=O)OCP(=O)(O)O)N=[N+]=[N-]
InChI
InChI=1S/C12H17N6O11PS/c1-6-3-18(11(20)14-10(6)19)9-2-7(15-17-13)8(29-9)4-28-31(25,26)16-12(21)27-5-30(22,23)24/h3,7-9H,2,4-5H2,1H3,(H,16,21)(H,14,19,20)(H2,22,23,24)/t7-,8+,9+/m0/s1
InChIKey
DHCZRVNDLUWZNF-DJLDLDEBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfonylcarbamoyloxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.04135 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.04863 189.0
[M+Na]+ 507.03057 190.7
[M-H]- 483.03407 192.0
[M+NH4]+ 502.07517 212.3
[M+K]+ 523.00451 186.3
[M+H-H2O]+ 467.03861 182.8
[M+HCOO]- 529.03955 232.4
[M+CH3COO]- 543.05520 226.4
[M+Na-2H]- 505.01602 198.9
[M]+ 484.04080 189.9
[M]- 484.04190 189.9
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.