CID 3007221

127880-87-9

Structural Information

Molecular Formula
C12H14N8O4
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N=[N+]=[N-])N)C(=O)N
InChI
InChI=1S/C12H14N8O4/c13-9-6-4(10(14)23)1-20(11(6)17-3-16-9)12-7(18-19-15)8(22)5(2-21)24-12/h1,3,5,7-8,12,21-22H,2H2,(H2,14,23)(H2,13,16,17)/t5-,7+,8-,12-/m1/s1
InChIKey
BCPNQDQDFLHWOD-ADVRJHOBSA-N
Compound name
4-amino-7-[(2R,3S,4S,5R)-3-azido-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

2
Patents

334.1138 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12108 168.7
[M+Na]+ 357.10302 175.7
[M-H]- 333.10652 174.4
[M+NH4]+ 352.14762 179.4
[M+K]+ 373.07696 168.5
[M+H-H2O]+ 317.11106 164.2
[M+HCOO]- 379.11200 192.9
[M+CH3COO]- 393.12765 212.4
[M+Na-2H]- 355.08847 175.1
[M]+ 334.11325 165.4
[M]- 334.11435 165.4
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.