CID 3009569

Chembl61773

Structural Information

Molecular Formula
C17H17N5O6S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-2-1-3-10(4-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
InChIKey
AOWXOHHSFCOOOB-LSCFUAHRSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

419.08997 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09725 189.8
[M+Na]+ 442.07919 197.0
[M-H]- 418.08269 194.5
[M+NH4]+ 437.12379 195.6
[M+K]+ 458.05313 188.4
[M+H-H2O]+ 402.08723 186.4
[M+HCOO]- 464.08817 200.8
[M+CH3COO]- 478.10382 210.1
[M+Na-2H]- 440.06464 192.0
[M]+ 419.08942 191.7
[M]- 419.09052 191.7
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.