CID 473605

Methyl 2-[[[(2s,5r)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methoxy-(3-iodophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H24IN6O6P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC4=CC(=CC=C4)I
InChI
InChI=1S/C20H24IN6O6P/c1-12(20(28)30-2)26-34(29,33-14-5-3-4-13(21)8-14)31-9-15-6-7-16(32-15)27-11-25-17-18(22)23-10-24-19(17)27/h3-5,8,10-12,15-16H,6-7,9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12?,15-,16+,34?/m0/s1
InChIKey
QNGXWBYGKWHMHF-QZYMNHRSSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(3-iodophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.05396 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.06124 218.9
[M+Na]+ 625.04318 215.4
[M-H]- 601.04668 217.3
[M+NH4]+ 620.08778 218.1
[M+K]+ 641.01712 221.0
[M+H-H2O]+ 585.05122 202.8
[M+HCOO]- 647.05216 234.3
[M+CH3COO]- 661.06781 246.6
[M+Na-2H]- 623.02863 205.7
[M]+ 602.05341 220.0
[M]- 602.05451 220.0
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.