CID 16077276

9h-purin-6-amine, 9-[5-deoxy-5-[[[2-(2-hydroxyphenyl)-2-oxoethyl]sulfonyl]amino]-b-d-ribofuranosyl]-

Structural Information

Molecular Formula
C18H20N6O7S
SMILES
C1=CC=C(C(=C1)C(=O)CS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C18H20N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(28)14(27)12(31-18)5-23-32(29,30)6-11(26)9-3-1-2-4-10(9)25/h1-4,7-8,12,14-15,18,23,25,27-28H,5-6H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKey
GSJRQHARMXVVKP-SCFUHWHPSA-N
Compound name
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.11142 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11870 201.0
[M+Na]+ 487.10064 208.2
[M-H]- 463.10414 205.3
[M+NH4]+ 482.14524 204.8
[M+K]+ 503.07458 204.9
[M+H-H2O]+ 447.10868 194.1
[M+HCOO]- 509.10962 210.6
[M+CH3COO]- 523.12527 229.1
[M+Na-2H]- 485.08609 201.6
[M]+ 464.11087 204.5
[M]- 464.11197 204.5
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.