CID 3003367

[(2s,5r)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-n-[(1s)-1-(1h-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C22H26N7O6P
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C22H26N7O6P/c1-33-22(30)17(8-13-9-24-16-5-3-2-4-15(13)16)28-36(31,32)34-10-14-6-7-18(35-14)29-12-27-19-20(23)25-11-26-21(19)29/h2-5,9,11-12,14,17-18,24H,6-8,10H2,1H3,(H2,23,25,26)(H2,28,31,32)/t14-,17-,18+/m0/s1
InChIKey
QDMFRCITNZOJQC-JCGIZDLHSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.1682 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.17548 207.8
[M+Na]+ 538.15742 210.7
[M-H]- 514.16092 212.2
[M+NH4]+ 533.20202 210.5
[M+K]+ 554.13136 210.2
[M+H-H2O]+ 498.16546 196.7
[M+HCOO]- 560.16640 225.4
[M+CH3COO]- 574.18205 241.3
[M+Na-2H]- 536.14287 205.5
[M]+ 515.16765 210.6
[M]- 515.16875 210.6
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.