CID 135538655

Azt-p(cye)-ddi

Structural Information

Molecular Formula
C23H27N10O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(OCCC#N)OC[C@H]3CC[C@H](O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]
InChI
InChI=1S/C23H27N10O9P/c1-13-8-32(23(36)29-21(13)34)18-7-15(30-31-25)16(42-18)10-40-43(37,38-6-2-5-24)39-9-14-3-4-17(41-14)33-12-28-19-20(33)26-11-27-22(19)35/h8,11-12,14-18H,2-4,6-7,9-10H2,1H3,(H,26,27,35)(H,29,34,36)/t14-,15?,16-,17+,18-,43?/m1/s1
InChIKey
IRDRTUGDIVHHRT-YTMNGRHUSA-N
Compound name
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.17 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.17728 241.8
[M+Na]+ 641.15922 244.7
[M-H]- 617.16272 230.0
[M+NH4]+ 636.20382 240.9
[M+K]+ 657.13316 243.4
[M+H-H2O]+ 601.16726 227.6
[M+HCOO]- 663.16820 242.3
[M+CH3COO]- 677.18385 260.1
[M+Na-2H]- 639.14467 243.7
[M]+ 618.16945 257.3
[M]- 618.17055 257.3
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

No patent data available for this compound.