CID 451441

Azt-p(cye)-dda

Structural Information

Molecular Formula
C23H28N11O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCC#N)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C(N=CN=C54)N)N=[N+]=[N-]
InChI
InChI=1S/C23H28N11O8P/c1-13-8-33(23(36)30-22(13)35)18-7-15(31-32-26)16(42-18)10-40-43(37,38-6-2-5-24)39-9-14-3-4-17(41-14)34-12-29-19-20(25)27-11-28-21(19)34/h8,11-12,14-18H,2-4,6-7,9-10H2,1H3,(H2,25,27,28)(H,30,35,36)/t14-,15-,16+,17+,18+,43?/m0/s1
InChIKey
ZZOQOCAXOCFBLH-GTTJKFTRSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

617.186 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.19328 245.6
[M+Na]+ 640.17522 248.6
[M-H]- 616.17872 233.6
[M+NH4]+ 635.21982 244.9
[M+K]+ 656.14916 248.3
[M+H-H2O]+ 600.18326 231.4
[M+HCOO]- 662.18420 246.2
[M+CH3COO]- 676.19985 264.4
[M+Na-2H]- 638.16067 249.5
[M]+ 617.18545 263.2
[M]- 617.18655 263.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe