CID 5496197

(s)-2-{[(2r,5r)-5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoro-tetrahydro-furan-2-ylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C21H25FN5O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C(C[C@@H](O1)N2C=CC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
InChI
InChI=1S/C21H25FN5O6P/c1-13(21(28)30-2)26-34(29,33-14-6-4-3-5-7-14)31-11-17-16(22)10-18(32-17)27-9-8-15-19(23)24-12-25-20(15)27/h3-9,12-13,16-18H,10-11H2,1-2H3,(H,26,29)(H2,23,24,25)/t13-,16?,17+,18+,34?/m0/s1
InChIKey
JLGZLHOKADEIRC-PTLHZMMPSA-N
Compound name
methyl (2S)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.15265 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15993 208.4
[M+Na]+ 516.14187 212.0
[M-H]- 492.14537 213.9
[M+NH4]+ 511.18647 213.3
[M+K]+ 532.11581 211.7
[M+H-H2O]+ 476.14991 195.4
[M+HCOO]- 538.15085 229.4
[M+CH3COO]- 552.16650 241.8
[M+Na-2H]- 514.12732 205.7
[M]+ 493.15210 211.8
[M]- 493.15320 211.8
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.