CID 5274419

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

Structural Information

Molecular Formula
C19H24N5O5
SMILES
CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C19H23N5O5/c1-10-4-3-5-12(6-10)8-28-24-11(2)22-18-14(17(24)20)21-9-23(18)19-16(27)15(26)13(7-25)29-19/h3-6,9,13,15-16,19-20,25-27H,7-8H2,1-2H3/p+1/t13-,15-,16-,19-/m1/s1
InChIKey
VNWQJPBUQADOEW-NVQRDWNXSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-2-methyl-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

402.17773 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18501 196.4
[M+Na]+ 425.16695 205.3
[M-H]- 401.17045 201.0
[M+NH4]+ 420.21155 202.9
[M+K]+ 441.14089 195.2
[M+H-H2O]+ 385.17499 189.9
[M+HCOO]- 447.17593 210.1
[M+CH3COO]- 461.19158 213.6
[M+Na-2H]- 423.15240 196.9
[M]+ 402.17718 198.2
[M]- 402.17828 198.2
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.