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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.