CID 473603

Methyl 2-[[[(2s,5r)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-iodophenoxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C20H22IN6O6P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC4=CC=C(C=C4)I
InChI
InChI=1S/C20H22IN6O6P/c1-12(20(28)30-2)26-34(29,33-14-5-3-13(21)4-6-14)31-9-15-7-8-16(32-15)27-11-25-17-18(22)23-10-24-19(17)27/h3-8,10-12,15-16H,9H2,1-2H3,(H,26,29)(H2,22,23,24)/t12?,15-,16+,34?/m0/s1
InChIKey
TUMBBIMTFYKAJM-QZYMNHRSSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-iodophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.0383 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.04558 219.2
[M+Na]+ 623.02752 216.6
[M-H]- 599.03102 218.0
[M+NH4]+ 618.07212 218.5
[M+K]+ 639.00146 222.0
[M+H-H2O]+ 583.03556 203.0
[M+HCOO]- 645.03650 235.8
[M+CH3COO]- 659.05215 246.2
[M+Na-2H]- 621.01297 206.7
[M]+ 600.03775 221.5
[M]- 600.03885 221.5
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.