CID 3010382

7h-pyrrolo[2,3-d]pyrimidine, 4-(2,4,6-cycloheptatrien-1-ylthio)-7-beta-d-ribofuranosyl-

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
C1=CC=CC(C=C1)SC2=NC=NC3=C2C=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C18H19N3O4S/c22-9-13-14(23)15(24)18(25-13)21-8-7-12-16(21)19-10-20-17(12)26-11-5-3-1-2-4-6-11/h1-8,10-11,13-15,18,22-24H,9H2/t13-,14-,15-,18-/m1/s1
InChIKey
KDRGLBRIXDISBC-ATNYBXOESA-N
Compound name
(2R,3R,4S,5R)-2-(4-cyclohepta-2,4,6-trien-1-ylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.10962 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.11690 187.1
[M+Na]+ 396.09884 195.1
[M-H]- 372.10234 193.6
[M+NH4]+ 391.14344 196.8
[M+K]+ 412.07278 194.5
[M+H-H2O]+ 356.10688 179.4
[M+HCOO]- 418.10782 198.1
[M+CH3COO]- 432.12347 196.0
[M+Na-2H]- 394.08429 184.4
[M]+ 373.10907 187.6
[M]- 373.11017 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.