CID 5274402

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

Structural Information

Molecular Formula
C18H22N5O4
SMILES
CC1=CC(=CC=C1)CO[N+]2=C(C3=C(N=C2)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)O)N
InChI
InChI=1S/C18H21N5O4/c1-11-3-2-4-12(5-11)8-26-23-10-21-18-16(17(23)19)20-9-22(18)15-6-13(25)14(7-24)27-15/h2-5,9-10,13-15,19,24-25H,6-8H2,1H3/p+1/t13-,14+,15+/m0/s1
InChIKey
WZBKCYOOUYNVGI-RRFJBIMHSA-O
Compound name
(2R,3S,5R)-5-[6-amino-1-[(3-methylphenyl)methoxy]purin-1-ium-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.16718 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17446 187.2
[M+Na]+ 395.15640 195.7
[M-H]- 371.15990 192.5
[M+NH4]+ 390.20100 195.2
[M+K]+ 411.13034 185.7
[M+H-H2O]+ 355.16444 180.1
[M+HCOO]- 417.16538 202.8
[M+CH3COO]- 431.18103 207.8
[M+Na-2H]- 393.14185 189.8
[M]+ 372.16663 188.2
[M]- 372.16773 188.2
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.