CID 493837

3'-azido-3'-deoxy-2'-o,4'-c-methylene-5'-o-(phenoxy-(1-methoxycarbonyl)ethylamino)phosphoryl)adenosine

Structural Information

Molecular Formula
C21H24N9O7P
SMILES
CC(C(=O)OC)NP(=O)(OCC12CO[C@H]([C@@H]1N=[N+]=[N-])[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C21H24N9O7P/c1-12(20(31)33-2)28-38(32,37-13-6-4-3-5-7-13)35-9-21-8-34-15(16(21)27-29-23)19(36-21)30-11-26-14-17(22)24-10-25-18(14)30/h3-7,10-12,15-16,19H,8-9H2,1-2H3,(H,28,32)(H2,22,24,25)/t12?,15-,16+,19-,21?,38?/m1/s1
InChIKey
KRFAIKGIOYVYHU-HWSUBNFSSA-N
Compound name
methyl 2-[[[(3R,4R,7S)-3-(6-aminopurin-9-yl)-7-azido-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.1536 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.16088 204.8
[M+Na]+ 568.14282 205.4
[M-H]- 544.14632 213.6
[M+NH4]+ 563.18742 209.5
[M+K]+ 584.11676 204.1
[M+H-H2O]+ 528.15086 197.8
[M+HCOO]- 590.15180 229.2
[M+CH3COO]- 604.16745 251.8
[M+Na-2H]- 566.12827 223.7
[M]+ 545.15305 208.4
[M]- 545.15415 208.4
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.