CID 5482364

L-alanine, n-[[[[(1r)-2-(6-amino-9h-purin-9-yl)-1-methylethyl]oxy]methyl](4-chlorophenoxy)phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C19H24ClN6O5P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H24ClN6O5P/c1-12(8-26-10-24-16-17(21)22-9-23-18(16)26)30-11-32(28,25-13(2)19(27)29-3)31-15-6-4-14(20)5-7-15/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,25,28)(H2,21,22,23)/t12-,13+,32?/m1/s1
InChIKey
VRDONFDXWQHRMW-XLHFEDGSSA-N
Compound name
methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.12344 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.13072 205.8
[M+Na]+ 505.11266 211.2
[M-H]- 481.11616 207.6
[M+NH4]+ 500.15726 210.8
[M+K]+ 521.08660 208.7
[M+H-H2O]+ 465.12070 193.2
[M+HCOO]- 527.12164 223.3
[M+CH3COO]- 541.13729 239.7
[M+Na-2H]- 503.09811 205.8
[M]+ 482.12289 213.9
[M]- 482.12399 213.9
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.