CID 475171

[(1r)-2-[2-amino-6-(3-furylamino)-7h-purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C13H18N6O5P
SMILES
C[C@H](C[N+]1=CNC2=C(N=C(N=C21)N)NC3=COC=C3)OCP(=O)(O)O
InChI
InChI=1S/C13H17N6O5P/c1-8(24-7-25(20,21)22)4-19-6-15-10-11(16-9-2-3-23-5-9)17-13(14)18-12(10)19/h2-3,5-6,8H,4,7H2,1H3,(H5,14,16,17,18,20,21,22)/p+1/t8-/m1/s1
InChIKey
JRPSGJJUFHUQSI-MRVPVSSYSA-O
Compound name
[(2R)-1-[2-amino-6-(furan-3-ylamino)-7H-purin-9-ium-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.10764 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11492 178.4
[M+Na]+ 392.09686 183.9
[M-H]- 368.10036 178.2
[M+NH4]+ 387.14146 185.3
[M+K]+ 408.07080 176.8
[M+H-H2O]+ 352.10490 170.1
[M+HCOO]- 414.10584 199.1
[M+CH3COO]- 428.12149 205.0
[M+Na-2H]- 390.08231 183.5
[M]+ 369.10709 178.5
[M]- 369.10819 178.5
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.