CID 5274420

(2r,3r,4s,5r)-2-[8-bromo-6-imino-1-(m-tolylmethoxy)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C18H21BrN5O5
SMILES
CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2)N(C(=N3)Br)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C18H20BrN5O5/c1-9-3-2-4-10(5-9)7-28-23-8-21-16-12(15(23)20)22-18(19)24(16)17-14(27)13(26)11(6-25)29-17/h2-5,8,11,13-14,17,20,25-27H,6-7H2,1H3/p+1/t11-,13-,14-,17-/m1/s1
InChIKey
VLBGPTARULJOOQ-LSCFUAHRSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-8-bromo-1-[(3-methylphenyl)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

466.0726 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07988 200.8
[M+Na]+ 489.06182 211.8
[M-H]- 465.06532 207.8
[M+NH4]+ 484.10642 208.9
[M+K]+ 505.03576 195.4
[M+H-H2O]+ 449.06986 200.6
[M+HCOO]- 511.07080 213.0
[M+CH3COO]- 525.08645 218.4
[M+Na-2H]- 487.04727 202.7
[M]+ 466.07205 220.6
[M]- 466.07315 220.6
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.