CID 5496195

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

Structural Information

Molecular Formula
C20H24FN6O6P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C(C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
InChI
InChI=1S/C20H24FN6O6P/c1-12(20(28)30-2)26-34(29,33-13-6-4-3-5-7-13)31-9-15-14(21)8-16(32-15)27-11-25-17-18(22)23-10-24-19(17)27/h3-7,10-12,14-16H,8-9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12-,14?,15+,16+,34?/m0/s1
InChIKey
LXWULXIXDSSSRN-UMMZALBZSA-N
Compound name
methyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.1479 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.15518 207.1
[M+Na]+ 517.13712 210.8
[M-H]- 493.14062 211.5
[M+NH4]+ 512.18172 210.4
[M+K]+ 533.11106 210.6
[M+H-H2O]+ 477.14516 193.5
[M+HCOO]- 539.14610 226.9
[M+CH3COO]- 553.16175 241.7
[M+Na-2H]- 515.12257 204.8
[M]+ 494.14735 210.4
[M]- 494.14845 210.4
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.