CID 3007223

127880-92-6

Structural Information

Molecular Formula
C12H14ClN5O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Cl)N)C(=O)N
InChI
InChI=1S/C12H14ClN5O4/c13-7-8(20)5(2-19)22-12(7)18-1-4(10(15)21)6-9(14)16-3-17-11(6)18/h1,3,5,7-8,12,19-20H,2H2,(H2,15,21)(H2,14,16,17)/t5-,7+,8-,12-/m1/s1
InChIKey
CVKBTGJCJFEAAR-ADVRJHOBSA-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.07343 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08071 172.3
[M+Na]+ 350.06265 182.5
[M-H]- 326.06615 175.2
[M+NH4]+ 345.10725 184.6
[M+K]+ 366.03659 178.4
[M+H-H2O]+ 310.07069 165.5
[M+HCOO]- 372.07163 185.4
[M+CH3COO]- 386.08728 182.6
[M+Na-2H]- 348.04810 171.2
[M]+ 327.07288 173.8
[M]- 327.07398 173.8
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.