CID 17753975

5-(6-amino-9h-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate

Structural Information

Molecular Formula
C9H12N5O6P
SMILES
C1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O
InChI
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
InChIKey
IJEJRDCFMFEDGL-AFEQZKEHSA-N
Compound name
[(3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.05252 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.059796 165.0
[M+Na]+ 340.041738 172.9
[M-H]- 316.045244 164.4
[M+NH4]+ 335.086343 174.9
[M+K]+ 356.015678 172.2
[M+H-H2O]+ 300.049780 155.3
[M+HCOO]- 362.050721 184.7
[M+CH3COO]- 376.066371 199.0
[M+Na-2H]- 338.027186 166.0
[M]+ 317.05197142 165.8
[M]- 317.05306858 165.8
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.