CID 504745

6-chloro-2-ethynyl-9-(.beta.-d-furanosyl)purine

Structural Information

Molecular Formula
C12H11ClN4O4
SMILES
C#CC1=NC2=C(C(=N1)Cl)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11ClN4O4/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(3-18)21-12/h1,4-5,8-9,12,18-20H,3H2/t5-,8-,9-,12-/m1/s1
InChIKey
JMKNJHOOPLHTFM-JJNLEZRASA-N
Compound name
(2R,3R,4S,5R)-2-(6-chloro-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.04688 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05416 162.8
[M+Na]+ 333.03610 175.9
[M-H]- 309.03960 160.4
[M+NH4]+ 328.08070 172.7
[M+K]+ 349.01004 169.5
[M+H-H2O]+ 293.04414 148.6
[M+HCOO]- 355.04508 167.8
[M+CH3COO]- 369.06073 171.3
[M+Na-2H]- 331.02155 161.5
[M]+ 310.04633 160.0
[M]- 310.04743 160.0
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.