CID 3006932

Chembl3303992

Structural Information

Molecular Formula
C11H17N5O4
SMILES
C1CNC(=NC1)C2=NN(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H17N5O4/c17-4-6-7(18)8(19)11(20-6)16-5-14-10(15-16)9-12-2-1-3-13-9/h5-8,11,17-19H,1-4H2,(H,12,13)/t6-,7-,8-,11-/m1/s1
InChIKey
PPJQSANRDARJNT-KCGFPETGSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-triazol-1-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.12805 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13533 164.6
[M+Na]+ 306.11727 170.8
[M-H]- 282.12077 163.9
[M+NH4]+ 301.16187 172.8
[M+K]+ 322.09121 167.5
[M+H-H2O]+ 266.12531 155.3
[M+HCOO]- 328.12625 174.3
[M+CH3COO]- 342.14190 172.7
[M+Na-2H]- 304.10272 162.4
[M]+ 283.12750 159.3
[M]- 283.12860 159.3
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

No patent data available for this compound.