CID 11644921

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

Structural Information

Molecular Formula
C9H13N5O6
SMILES
C1=NC(=C(C(=N1)NC2C(C(C(O2)CO)O)O)[N+](=O)[O-])N
InChI
InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)
InChIKey
OHEMBWZZEKCBAS-UHFFFAOYSA-N
Compound name
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

287.08658 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.09386 156.4
[M+Na]+ 310.07580 161.7
[M-H]- 286.07930 157.9
[M+NH4]+ 305.12040 166.0
[M+K]+ 326.04974 155.7
[M+H-H2O]+ 270.08384 152.8
[M+HCOO]- 332.08478 175.3
[M+CH3COO]- 346.10043 191.7
[M+Na-2H]- 308.06125 161.7
[M]+ 287.08603 151.4
[M]- 287.08713 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe