CID 3011899

443642-47-5

Structural Information

Molecular Formula
C12H15BrN4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)Br)CO)O)O
InChI
InChI=1S/C12H15BrN4O4/c1-12(20)8(19)6(3-18)21-11(12)17-2-5(13)7-9(14)15-4-16-10(7)17/h2,4,6,8,11,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,11-,12-/m1/s1
InChIKey
VPEILSWERRTWPR-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-2-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

165
Patents

358.02768 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03496 169.3
[M+Na]+ 381.01690 182.6
[M-H]- 357.02040 174.1
[M+NH4]+ 376.06150 185.4
[M+K]+ 396.99084 171.6
[M+H-H2O]+ 341.02494 169.0
[M+HCOO]- 403.02588 183.9
[M+CH3COO]- 417.04153 181.9
[M+Na-2H]- 379.00235 172.2
[M]+ 358.02713 188.8
[M]- 358.02823 188.8
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

patents stripe