CID 3007217

127880-91-5

Structural Information

Molecular Formula
C12H12ClN5O3
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Cl)N)C#N
InChI
InChI=1S/C12H12ClN5O3/c13-8-9(20)6(3-19)21-12(8)18-2-5(1-14)7-10(15)16-4-17-11(7)18/h2,4,6,8-9,12,19-20H,3H2,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
InChIKey
XOBODCQEBVNLSG-IQEPQDSISA-N
Compound name
4-amino-7-[(2R,3S,4R,5R)-3-chloro-4-hydroxy-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

309.06287 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07015 166.9
[M+Na]+ 332.05209 179.5
[M-H]- 308.05559 167.7
[M+NH4]+ 327.09669 178.6
[M+K]+ 348.02603 173.5
[M+H-H2O]+ 292.06013 152.6
[M+HCOO]- 354.06107 176.9
[M+CH3COO]- 368.07672 176.1
[M+Na-2H]- 330.03754 166.6
[M]+ 309.06232 163.7
[M]- 309.06342 163.7
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.