CID 138678526

(1s,2s,4r)-4-(6-amino-2-chloro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentanol

Structural Information

Molecular Formula
C13H14ClN5O2
SMILES
C#C[C@@]1(C[C@H](C[C@@H]1O)N2C=NC3=C(N=C(N=C32)Cl)N)CO
InChI
InChI=1S/C13H14ClN5O2/c1-2-13(5-20)4-7(3-8(13)21)19-6-16-9-10(15)17-12(14)18-11(9)19/h1,6-8,20-21H,3-5H2,(H2,15,17,18)/t7-,8-,13+/m0/s1
InChIKey
PDIXLVQZOFDXLW-UVPNAGLESA-N
Compound name
(1S,2S,4R)-4-(6-amino-2-chloropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

307.0836 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09088 166.8
[M+Na]+ 330.07282 179.8
[M-H]- 306.07632 164.8
[M+NH4]+ 325.11742 179.9
[M+K]+ 346.04676 171.0
[M+H-H2O]+ 290.08086 152.4
[M+HCOO]- 352.08180 174.0
[M+CH3COO]- 366.09745 175.2
[M+Na-2H]- 328.05827 166.4
[M]+ 307.08305 161.5
[M]- 307.08415 161.5
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

patents stripe