CID 6482562

(2r,3r,4r,5r)-5-(hydroxymethyl)-3-methyl-2-[6-(3-methylanilino)purin-9-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CC1=CC(=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@]([C@@H]([C@H](O4)CO)O)(C)O
InChI
InChI=1S/C18H21N5O4/c1-10-4-3-5-11(6-10)22-15-13-16(20-8-19-15)23(9-21-13)17-18(2,26)14(25)12(7-24)27-17/h3-6,8-9,12,14,17,24-26H,7H2,1-2H3,(H,19,20,22)/t12-,14-,17-,18-/m1/s1
InChIKey
LOCYQAJNGCQHCA-AXYPVASZSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(3-methylanilino)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15936 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 184.6
[M+Na]+ 394.14858 194.4
[M-H]- 370.15208 189.2
[M+NH4]+ 389.19318 194.7
[M+K]+ 410.12252 189.8
[M+H-H2O]+ 354.15662 175.8
[M+HCOO]- 416.15756 199.9
[M+CH3COO]- 430.17321 194.1
[M+Na-2H]- 392.13403 186.1
[M]+ 371.15881 186.8
[M]- 371.15991 186.8
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.