CID 5274372

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

Structural Information

Molecular Formula
C18H22N5O6
SMILES
COC1=CC=CC(=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
InChI
InChI=1S/C18H21N5O6/c1-27-11-4-2-3-10(5-11)7-28-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)29-18/h2-5,8-9,12,14-15,18-19,24-26H,6-7H2,1H3/p+1/t12-,14-,15-,18-/m1/s1
InChIKey
MZDMPKFROZFHAS-SCFUHWHPSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(3-methoxyphenyl)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

404.157 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16428 192.1
[M+Na]+ 427.14622 200.1
[M-H]- 403.14972 196.5
[M+NH4]+ 422.19082 198.1
[M+K]+ 443.12016 191.1
[M+H-H2O]+ 387.15426 185.3
[M+HCOO]- 449.15520 206.3
[M+CH3COO]- 463.17085 211.7
[M+Na-2H]- 425.13167 194.3
[M]+ 404.15645 194.4
[M]- 404.15755 194.4
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.