CID 475544

.alpha.,.beta.

Structural Information

Molecular Formula
C12H20N5O11P3
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CP(=O)(CP(=O)(O)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C12H20N5O11P3/c1-7-3-17(12(19)14-11(7)18)10-2-8(15-16-13)9(28-10)4-27-31(25,26)6-29(20,21)5-30(22,23)24/h3,8-10H,2,4-6H2,1H3,(H,20,21)(H,25,26)(H,14,18,19)(H2,22,23,24)/t8-,9+,10+/m0/s1
InChIKey
DGAUZSHUMUJTDF-IVZWLZJFSA-N
Compound name
[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.03723 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.04451 209.2
[M+Na]+ 526.02645 220.8
[M-H]- 502.02995 221.5
[M+NH4]+ 521.07105 215.7
[M+K]+ 542.00039 203.5
[M+H-H2O]+ 486.03449 179.1
[M+HCOO]- 548.03543 240.2
[M+CH3COO]- 562.05108 228.4
[M+Na-2H]- 524.01190 211.4
[M]+ 503.03668 199.5
[M]- 503.03778 199.5
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.