CID 5274390

(2r,3r,4s,5r)-2-[1-[(2-chlorophenyl)methoxy]-6-imino-purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C17H19ClN5O5
SMILES
C1=CC=C(C(=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl
InChI
InChI=1S/C17H18ClN5O5/c18-10-4-2-1-3-9(10)6-27-23-8-21-16-12(15(23)19)20-7-22(16)17-14(26)13(25)11(5-24)28-17/h1-4,7-8,11,13-14,17,19,24-26H,5-6H2/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
ATVRQEOCBZCEOZ-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(2-chlorophenyl)methoxy]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.10748 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11476 191.8
[M+Na]+ 431.09670 201.1
[M-H]- 407.10020 196.0
[M+NH4]+ 426.14130 198.6
[M+K]+ 447.07064 190.6
[M+H-H2O]+ 391.10474 185.5
[M+HCOO]- 453.10568 201.6
[M+CH3COO]- 467.12133 210.0
[M+Na-2H]- 429.08215 193.6
[M]+ 408.10693 194.5
[M]- 408.10803 194.5
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.