CID 5274416

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

Structural Information

Molecular Formula
C19H24N5O5
SMILES
CC1=CC=CC=C1CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NC
InChI
InChI=1S/C19H23N5O5/c1-11-5-3-4-6-12(11)8-28-24-10-22-18-14(17(24)20-2)21-9-23(18)19-16(27)15(26)13(7-25)29-19/h3-6,9-10,13,15-16,19,25-27H,7-8H2,1-2H3/p+1/t13-,15-,16-,19-/m1/s1
InChIKey
APOFNVSROYXDTN-NVQRDWNXSA-O
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-1-[(2-methylphenyl)methoxy]purin-1-ium-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.17773 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18501 194.4
[M+Na]+ 425.16695 202.4
[M-H]- 401.17045 199.1
[M+NH4]+ 420.21155 200.9
[M+K]+ 441.14089 192.6
[M+H-H2O]+ 385.17499 187.6
[M+HCOO]- 447.17593 208.8
[M+CH3COO]- 461.19158 212.6
[M+Na-2H]- 423.15240 196.7
[M]+ 402.17718 196.6
[M]- 402.17828 196.6
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.