CID 6482563

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

Structural Information

Molecular Formula
C19H23N5O5
SMILES
CCOC1=CC=CC=C1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@]([C@@H]([C@H](O4)CO)O)(C)O
InChI
InChI=1S/C19H23N5O5/c1-3-28-12-7-5-4-6-11(12)23-16-14-17(21-9-20-16)24(10-22-14)18-19(2,27)15(26)13(8-25)29-18/h4-7,9-10,13,15,18,25-27H,3,8H2,1-2H3,(H,20,21,23)/t13-,15-,18-,19-/m1/s1
InChIKey
OERGVQMZOHFFGY-SVYNMNNPSA-N
Compound name
(2R,3R,4R,5R)-2-[6-(2-ethoxyanilino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.16992 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17720 190.4
[M+Na]+ 424.15914 199.3
[M-H]- 400.16264 194.9
[M+NH4]+ 419.20374 199.1
[M+K]+ 440.13308 195.4
[M+H-H2O]+ 384.16718 181.4
[M+HCOO]- 446.16812 205.5
[M+CH3COO]- 460.18377 199.3
[M+Na-2H]- 422.14459 191.8
[M]+ 401.16937 194.2
[M]- 401.17047 194.2
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.