CID 482766

(2r,3s,5r)-5-(2-amino-6-chloro-purin-9-yl)-2-(hydroxymethyl)tetrahydrothiophen-3-ol

Structural Information

Molecular Formula
C10H12ClN5O2S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=NC3=C2N=C(N=C3Cl)N)CO)O
InChI
InChI=1S/C10H12ClN5O2S/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKey
BHLMBNOPANEAOK-KVQBGUIXSA-N
Compound name
(2R,3S,5R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.04 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.04728 163.3
[M+Na]+ 324.02922 175.6
[M-H]- 300.03272 164.8
[M+NH4]+ 319.07382 178.3
[M+K]+ 340.00316 169.5
[M+H-H2O]+ 284.03726 157.2
[M+HCOO]- 346.03820 172.2
[M+CH3COO]- 360.05385 174.3
[M+Na-2H]- 322.01467 162.0
[M]+ 301.03945 166.2
[M]- 301.04055 166.2
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.