CID 470024

Chembl4553185

Structural Information

Molecular Formula
C12H12BrN5O4
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br)C#N)N
InChI
InChI=1S/C12H12BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2H2,(H2,15,16,17)/t5-,7-,8-,12-/m1/s1
InChIKey
VGLVPHRWFSFJJL-JTFADIMSSA-N
Compound name
4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

369.00726 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.01454 169.3
[M+Na]+ 391.99648 183.3
[M-H]- 367.99998 170.7
[M+NH4]+ 387.04108 180.9
[M+K]+ 407.97042 171.3
[M+H-H2O]+ 352.00452 160.4
[M+HCOO]- 414.00546 182.5
[M+CH3COO]- 428.02111 179.4
[M+Na-2H]- 389.98193 169.9
[M]+ 369.00671 181.0
[M]- 369.00781 181.0
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.