CID 480124

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

Structural Information

Molecular Formula
C17H17ClN5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)Cl)N=[N+]=[N-]
InChI
InChI=1S/C17H17ClN5O7P/c1-9-6-23(17(25)20-16(9)24)15-5-12(21-22-19)14(29-15)8-28-31(26)27-7-10-4-11(18)2-3-13(10)30-31/h2-4,6,12,14-15H,5,7-8H2,1H3,(H,20,24,25)/t12-,14+,15+,31?/m0/s1
InChIKey
PHSFDCHSSMVJTF-AAEDNTRZSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[(6-chloro-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

469.05542 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06270 204.8
[M+Na]+ 492.04464 211.5
[M-H]- 468.04814 215.0
[M+NH4]+ 487.08924 210.8
[M+K]+ 508.01858 206.2
[M+H-H2O]+ 452.05268 197.1
[M+HCOO]- 514.05362 224.8
[M+CH3COO]- 528.06927 231.7
[M+Na-2H]- 490.03009 209.6
[M]+ 469.05487 207.7
[M]- 469.05597 207.7
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.