CID 504747

2-propargyl-6-chloro-9-(.beta.-ribofuranosyl)purine

Structural Information

Molecular Formula
C13H13ClN4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2Cl)C#CCO
InChI
InChI=1S/C13H13ClN4O5/c14-11-8-12(17-7(16-11)2-1-3-19)18(5-15-8)13-10(22)9(21)6(4-20)23-13/h5-6,9-10,13,19-22H,3-4H2/t6-,9-,10-,13-/m1/s1
InChIKey
XYJDXNYNOKEHTF-ZRFIDHNTSA-N
Compound name
(2R,3R,4S,5R)-2-[6-chloro-2-(3-hydroxyprop-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.05743 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06471 169.8
[M+Na]+ 363.04665 181.9
[M-H]- 339.05015 166.3
[M+NH4]+ 358.09125 178.0
[M+K]+ 379.02059 175.5
[M+H-H2O]+ 323.05469 155.8
[M+HCOO]- 385.05563 173.4
[M+CH3COO]- 399.07128 177.2
[M+Na-2H]- 361.03210 167.9
[M]+ 340.05688 166.9
[M]- 340.05798 166.9
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.