CID 6482628

9h-purine-6-carbothioamide, 9-b-d-ribofuranosyl-

Structural Information

Molecular Formula
C11H13N5O4S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=S)N
InChI
InChI=1S/C11H13N5O4S/c12-9(21)5-6-10(14-2-13-5)16(3-15-6)11-8(19)7(18)4(1-17)20-11/h2-4,7-8,11,17-19H,1H2,(H2,12,21)/t4-,7-,8-,11-/m1/s1
InChIKey
DQUZJPOAKSPPHH-TZQXKBMNSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.06882 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07610 167.4
[M+Na]+ 334.05804 177.7
[M-H]- 310.06154 168.4
[M+NH4]+ 329.10264 178.7
[M+K]+ 350.03198 173.8
[M+H-H2O]+ 294.06608 161.3
[M+HCOO]- 356.06702 177.8
[M+CH3COO]- 370.08267 177.4
[M+Na-2H]- 332.04349 165.5
[M]+ 311.06827 169.2
[M]- 311.06937 169.2
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.