CID 16728453

3'-azido-3'-deoxythymidine 5'-(hydroxyethylamino)carbonylphosphonate

Structural Information

Molecular Formula
C13H19N6O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)NCCO)O)N=[N+]=[N-]
InChI
InChI=1S/C13H19N6O8P/c1-7-5-19(12(22)16-11(7)21)10-4-8(17-18-14)9(27-10)6-26-28(24,25)13(23)15-2-3-20/h5,8-10,20H,2-4,6H2,1H3,(H,15,23)(H,24,25)(H,16,21,22)/t8-,9+,10+/m0/s1
InChIKey
CGNXIMGAOLAWRL-IVZWLZJFSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-hydroxyethylcarbamoyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1002 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10748 184.3
[M+Na]+ 441.08942 187.4
[M-H]- 417.09292 187.5
[M+NH4]+ 436.13402 190.0
[M+K]+ 457.06336 182.2
[M+H-H2O]+ 401.09746 177.6
[M+HCOO]- 463.09840 210.7
[M+CH3COO]- 477.11405 220.5
[M+Na-2H]- 439.07487 190.4
[M]+ 418.09965 183.0
[M]- 418.10075 183.0
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.