CID 15096371

5'-chloroformycin

Structural Information

Molecular Formula
C10H12ClN5O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=C3C(=NN2)C(=NC(=N3)Cl)N)O)O)O
InChI
InChI=1S/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t2-,6-,7-,8+/m1/s1
InChIKey
BNEHEACQOZFLPX-UOQNBVRUSA-N
Compound name
(2S,3R,4S,5R)-2-(7-amino-5-chloro-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

301.05777 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06505 164.8
[M+Na]+ 324.04699 175.9
[M-H]- 300.05049 164.4
[M+NH4]+ 319.09159 176.1
[M+K]+ 340.02093 170.8
[M+H-H2O]+ 284.05503 157.9
[M+HCOO]- 346.05597 174.5
[M+CH3COO]- 360.07162 174.7
[M+Na-2H]- 322.03244 164.8
[M]+ 301.05722 165.3
[M]- 301.05832 165.3
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