CID 16728451

3'-azido-3'-deoxythymidine 5'-(2-aminoethyl)phosphonate

Structural Information

Molecular Formula
C12H19N6O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CCN)O)N=[N+]=[N-]
InChI
InChI=1S/C12H19N6O6P/c1-7-5-18(12(20)15-11(7)19)10-4-8(16-17-14)9(24-10)6-23-25(21,22)3-2-13/h5,8-10H,2-4,6,13H2,1H3,(H,21,22)(H,15,19,20)/t8-,9+,10+/m0/s1
InChIKey
OUOWVSUBRFAYMT-IVZWLZJFSA-N
Compound name
2-aminoethyl-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.11038 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11766 178.1
[M+Na]+ 397.09960 182.8
[M-H]- 373.10310 182.1
[M+NH4]+ 392.14420 186.3
[M+K]+ 413.07354 176.7
[M+H-H2O]+ 357.10764 171.3
[M+HCOO]- 419.10858 206.1
[M+CH3COO]- 433.12423 215.2
[M+Na-2H]- 395.08505 183.8
[M]+ 374.10983 176.1
[M]- 374.11093 176.1
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.