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]+ 318.05980 165.0
[M+Na]+ 340.04174 172.9
[M-H]- 316.04524 164.4
[M+NH4]+ 335.08634 174.9
[M+K]+ 356.01568 172.2
[M+H-H2O]+ 300.04978 155.3
[M+HCOO]- 362.05072 184.7
[M+CH3COO]- 376.06637 199.0
[M+Na-2H]- 338.02719 166.0
[M]+ 317.05197 165.8
[M]- 317.05307 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.