CID 3010384

7h-pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-n-methyl-7-beta-d-ribofuranosyl-

Structural Information

Molecular Formula
C12H15BrN4O4
SMILES
CNC1=C2C(=CN(C2=NC=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C12H15BrN4O4/c1-14-10-7-5(13)2-17(11(7)16-4-15-10)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H,14,15,16)/t6-,8-,9-,12-/m1/s1
InChIKey
JRADVRXGBGWSNP-WOUKDFQISA-N
Compound name
(2R,3R,4S,5R)-2-[5-bromo-4-(methylamino)pyrrolo[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

358.02768 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03496 171.6
[M+Na]+ 381.01690 184.0
[M-H]- 357.02040 176.5
[M+NH4]+ 376.06150 186.0
[M+K]+ 396.99084 173.0
[M+H-H2O]+ 341.02494 170.4
[M+HCOO]- 403.02588 186.7
[M+CH3COO]- 417.04153 183.8
[M+Na-2H]- 379.00235 173.9
[M]+ 358.02713 191.3
[M]- 358.02823 191.3
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.