CID 463721

(2r,5r)-5-[2-chloro-6-(cycloheptylamino)purin-9-yl]-2-(hydroxymethyl)tetrahydrofuran-3-ol

Structural Information

Molecular Formula
C17H24ClN5O3
SMILES
C1CCCC(CC1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4CC([C@H](O4)CO)O
InChI
InChI=1S/C17H24ClN5O3/c18-17-21-15(20-10-5-3-1-2-4-6-10)14-16(22-17)23(9-19-14)13-7-11(25)12(8-24)26-13/h9-13,24-25H,1-8H2,(H,20,21,22)/t11?,12-,13-/m1/s1
InChIKey
JOAYOCQYPAGDGT-VFRRUGBOSA-N
Compound name
(2R,5R)-5-[2-chloro-6-(cycloheptylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.15677 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16405 189.1
[M+Na]+ 404.14599 195.7
[M-H]- 380.14949 194.0
[M+NH4]+ 399.19059 197.4
[M+K]+ 420.11993 194.2
[M+H-H2O]+ 364.15403 177.0
[M+HCOO]- 426.15497 197.1
[M+CH3COO]- 440.17062 196.5
[M+Na-2H]- 402.13144 186.8
[M]+ 381.15622 185.0
[M]- 381.15732 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.