CID 5274368

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

Structural Information

Molecular Formula
C18H21N5O5
SMILES
CC1=CC=CC=C1CON2C=NC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H21N5O5/c1-10-4-2-3-5-11(10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8-9,12,14-15,18-19,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1
InChIKey
RWDNPXDLLQALHQ-SCFUHWHPSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(2-methylphenyl)methoxy]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.15427 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16155 188.9
[M+Na]+ 410.14349 198.3
[M-H]- 386.14699 193.6
[M+NH4]+ 405.18809 196.3
[M+K]+ 426.11743 193.6
[M+H-H2O]+ 370.15153 179.9
[M+HCOO]- 432.15247 204.3
[M+CH3COO]- 446.16812 197.9
[M+Na-2H]- 408.12894 188.4
[M]+ 387.15372 191.7
[M]- 387.15482 191.7
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.