CID 3007225

127880-97-1

Structural Information

Molecular Formula
C12H14IN5O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)I)N)C(=O)N
InChI
InChI=1S/C12H14IN5O4/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
OOZJUZZEMXCESE-ADVRJHOBSA-N
Compound name
4-amino-7-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.00906 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.01634 179.4
[M+Na]+ 441.99828 181.5
[M-H]- 418.00178 175.5
[M+NH4]+ 437.04288 186.8
[M+K]+ 457.97222 184.3
[M+H-H2O]+ 402.00632 168.5
[M+HCOO]- 464.00726 191.9
[M+CH3COO]- 478.02291 213.3
[M+Na-2H]- 439.98373 167.0
[M]+ 419.00851 176.3
[M]- 419.00961 176.3
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.