CID 49768036

[[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]amino]phosphonic acid

Structural Information

Molecular Formula
C10H16N6O9P2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C10H16N6O9P2/c1-5-3-16(10(18)12-9(5)17)8-2-6(13-14-11)7(25-8)4-24-27(22,23)15-26(19,20)21/h3,6-8H,2,4H2,1H3,(H,12,17,18)(H4,15,19,20,21,22,23)/t6-,7+,8+/m0/s1
InChIKey
ZTIXOYOOZSZDDV-XLPZGREQSA-N
Compound name
[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.0454 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05268 178.2
[M+Na]+ 449.03462 180.7
[M-H]- 425.03812 179.4
[M+NH4]+ 444.07922 203.6
[M+K]+ 465.00856 176.9
[M+H-H2O]+ 409.04266 170.1
[M+HCOO]- 471.04360 229.8
[M+CH3COO]- 485.05925 219.0
[M+Na-2H]- 447.02007 187.7
[M]+ 426.04485 175.6
[M]- 426.04595 175.6
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.