CID 122527455

Isopropyl ((((2r,3r,4r,5r)-5-(2-amino-6-(methylamino)-9h-purin-9-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-l-alaninate

Structural Information

Molecular Formula
C24H33FN7O7P
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C(N=C(N=C32)N)NC)(C)F)O)OC4=CC=CC=C4
InChI
InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)/t14-,16+,18+,22+,24+,40?/m0/s1
InChIKey
OISLSHLAXHALQZ-HEOQURLSSA-N
Compound name
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

464
Patents

581.2163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.22358 227.2
[M+Na]+ 604.20552 229.5
[M-H]- 580.20902 231.0
[M+NH4]+ 599.25012 228.5
[M+K]+ 620.17946 230.8
[M+H-H2O]+ 564.21356 215.0
[M+HCOO]- 626.21450 244.4
[M+CH3COO]- 640.23015 262.0
[M+Na-2H]- 602.19097 224.4
[M]+ 581.21575 231.6
[M]- 581.21685 231.6
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

patents stripe