CID 135480596

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

Structural Information

Molecular Formula
C20H24N5O7P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC3=C2N=CNC3=O)OC4=CC=CC=C4
InChI
InChI=1S/C20H24N5O7P/c1-13(20(27)29-2)24-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)25-12-23-17-18(25)21-11-22-19(17)26/h3-7,11-13,15-16H,8-10H2,1-2H3,(H,24,28)(H,21,22,26)/t13-,15-,16+,33?/m0/s1
InChIKey
ZUXAOIOSYWXJGZ-KMUZCZNQSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.14133 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.14861 202.7
[M+Na]+ 500.13055 205.9
[M-H]- 476.13405 207.2
[M+NH4]+ 495.17515 206.2
[M+K]+ 516.10449 205.9
[M+H-H2O]+ 460.13859 190.2
[M+HCOO]- 522.13953 221.9
[M+CH3COO]- 536.15518 232.5
[M+Na-2H]- 498.11600 201.4
[M]+ 477.14078 206.9
[M]- 477.14188 206.9
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.