CID 480123

Cyclo-(5-nitrosaligenyl)-5'-o-(3'-azido-3'-deoxythymidinyl)-phosphate

Structural Information

Molecular Formula
C17H17N6O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C17H17N6O9P/c1-9-6-22(17(25)19-16(9)24)15-5-12(20-21-18)14(31-15)8-30-33(28)29-7-10-4-11(23(26)27)2-3-13(10)32-33/h2-4,6,12,14-15H,5,7-8H2,1H3,(H,19,24,25)/t12-,14+,15+,33?/m0/s1
InChIKey
RQVQKTTUZYVTIT-SQFGYPHESA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.07947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.08675 203.0
[M+Na]+ 503.06869 205.6
[M-H]- 479.07219 213.0
[M+NH4]+ 498.11329 205.9
[M+K]+ 519.04263 197.8
[M+H-H2O]+ 463.07673 198.5
[M+HCOO]- 525.07767 227.0
[M+CH3COO]- 539.09332 229.6
[M+Na-2H]- 501.05414 213.2
[M]+ 480.07892 201.2
[M]- 480.08002 201.2
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.