CID 2024

4-(6-amino-9h-purin-9-yl)-2-hydroxy-6-(hydroxymethyl)tetrahydrofuro[3,4-d][1,3,2]dioxaphosphole 2-oxide

Structural Information

Molecular Formula
C10H12N5O6P
SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
InChI
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)
InChIKey
KMYWVDDIPVNLME-UHFFFAOYSA-N
Compound name
[4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

145
Patents

329.05252 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05980 166.6
[M+Na]+ 352.04174 176.4
[M-H]- 328.04524 169.8
[M+NH4]+ 347.08634 178.8
[M+K]+ 368.01568 177.5
[M+H-H2O]+ 312.04978 158.7
[M+HCOO]- 374.05072 186.0
[M+CH3COO]- 388.06637 177.5
[M+Na-2H]- 350.02719 165.7
[M]+ 329.05197 170.4
[M]- 329.05307 170.4
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.