CID 5496196

(s)-2-{[(2r,5r)-3-fluoro-5-(6-methylamino-purin-9-yl)-tetrahydro-furan-2-ylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C21H26FN6O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C(C[C@@H](O1)N2C=NC3=C(N=CN=C32)NC)F)OC4=CC=CC=C4
InChI
InChI=1S/C21H26FN6O6P/c1-13(21(29)31-3)27-35(30,34-14-7-5-4-6-8-14)32-10-16-15(22)9-17(33-16)28-12-26-18-19(23-2)24-11-25-20(18)28/h4-8,11-13,15-17H,9-10H2,1-3H3,(H,27,30)(H,23,24,25)/t13-,15?,16+,17+,35?/m0/s1
InChIKey
GQISSVIDDVYRAW-LJGVQHMDSA-N
Compound name
methyl (2S)-2-[[[(2R,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.16354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17082 211.1
[M+Na]+ 531.15276 214.4
[M-H]- 507.15626 215.8
[M+NH4]+ 526.19736 214.2
[M+K]+ 547.12670 214.3
[M+H-H2O]+ 491.16080 197.3
[M+HCOO]- 553.16174 231.2
[M+CH3COO]- 567.17739 244.9
[M+Na-2H]- 529.13821 209.3
[M]+ 508.16299 215.7
[M]- 508.16409 215.7
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.