CID 468090

[(2r,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-n-[(1s)-1-benzyl-2-methoxy-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C21H26N5O8P
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3C=CN=C4N)O)O
InChI
InChI=1S/C21H26N5O8P/c1-32-21(29)13(9-12-5-3-2-4-6-12)25-35(30,31)33-10-15-17(27)18(28)20(34-15)26-11-24-16-14(26)7-8-23-19(16)22/h2-8,11,13,15,17-18,20,27-28H,9-10H2,1H3,(H2,22,23)(H2,25,30,31)/t13-,15+,17+,18+,20+/m0/s1
InChIKey
BMLABXYLKZDAJY-ZQALLACLSA-N
Compound name
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.1519 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.15918 209.2
[M+Na]+ 530.14112 211.1
[M-H]- 506.14462 212.6
[M+NH4]+ 525.18572 211.4
[M+K]+ 546.11506 211.5
[M+H-H2O]+ 490.14916 198.1
[M+HCOO]- 552.15010 226.9
[M+CH3COO]- 566.16575 239.9
[M+Na-2H]- 528.12657 206.5
[M]+ 507.15135 211.3
[M]- 507.15245 211.3
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.