CID 16728454

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

Structural Information

Molecular Formula
C13H20N7O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(C(=O)NCCN)O)N=[N+]=[N-]
InChI
InChI=1S/C13H20N7O7P/c1-7-5-20(12(22)17-11(7)21)10-4-8(18-19-15)9(27-10)6-26-28(24,25)13(23)16-3-2-14/h5,8-10H,2-4,6,14H2,1H3,(H,16,23)(H,24,25)(H,17,21,22)/t8-,9+,10+/m0/s1
InChIKey
DBUXQWUBILAAHJ-IVZWLZJFSA-N
Compound name
2-aminoethylcarbamoyl-[[(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

417.11618 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12346 184.8
[M+Na]+ 440.10540 187.7
[M-H]- 416.10890 188.7
[M+NH4]+ 435.15000 190.7
[M+K]+ 456.07934 182.4
[M+H-H2O]+ 400.11344 177.5
[M+HCOO]- 462.11438 212.7
[M+CH3COO]- 476.13003 225.3
[M+Na-2H]- 438.09085 190.6
[M]+ 417.11563 182.1
[M]- 417.11673 182.1
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.