CID 3006525

Chembl439437

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
C1=CN(C2=C1C(=S)N=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H13N3O4S/c15-3-6-7(16)8(17)11(18-6)14-2-1-5-9(14)12-4-13-10(5)19/h1-2,4,6-8,11,15-17H,3H2,(H,12,13,19)/t6-,7-,8-,11-/m1/s1
InChIKey
OYPIKKDDJHSVOA-KCGFPETGSA-N
Compound name
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

283.06268 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 160.2
[M+Na]+ 306.05190 171.5
[M-H]- 282.05540 161.4
[M+NH4]+ 301.09650 174.1
[M+K]+ 322.02584 166.7
[M+H-H2O]+ 266.05994 155.2
[M+HCOO]- 328.06088 171.1
[M+CH3COO]- 342.07653 171.2
[M+Na-2H]- 304.03735 159.1
[M]+ 283.06213 162.0
[M]- 283.06323 162.0
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.