CID 169501891

2-[[[(2r,5s)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

Structural Information

Molecular Formula
C13H25N4O9P2S
SMILES
C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N
InChI
InChI=1S/C13H24N4O9P2S/c1-17(2,3)6-7-23-27(19,20)26-28(21,22)24-8-12-25-11(9-29-12)16-5-4-10(14)15-13(16)18/h4-5,11-12H,6-9H2,1-3H3,(H3-,14,15,18,19,20,21,22)/p+1/t11-,12+/m0/s1
InChIKey
HJIYWGKGGCZEIB-NWDGAFQWSA-O
Compound name
2-[[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

475.08176 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.08904 190.6
[M+Na]+ 498.07098 191.9
[M-H]- 474.07448 191.4
[M+NH4]+ 493.11558 195.2
[M+K]+ 514.04492 188.6
[M+H-H2O]+ 458.07902 180.8
[M+HCOO]- 520.07996 212.1
[M+CH3COO]- 534.09561 224.5
[M+Na-2H]- 496.05643 197.8
[M]+ 475.08121 194.3
[M]- 475.08231 194.3
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.