CID 135508769

Chembl159500

Structural Information

Molecular Formula
C11H14N5O5P
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-4-16(9)6-1-2-7(3-6)21-5-22(18,19)20/h1-2,4,6-7H,3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m0/s1
InChIKey
YZUVGBICEBOAKP-NKWVEPMBSA-N
Compound name
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.07324 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08052 169.1
[M+Na]+ 350.06246 177.4
[M-H]- 326.06596 168.1
[M+NH4]+ 345.10706 180.0
[M+K]+ 366.03640 174.2
[M+H-H2O]+ 310.07050 159.1
[M+HCOO]- 372.07144 190.5
[M+CH3COO]- 386.08709 201.1
[M+Na-2H]- 348.04791 169.5
[M]+ 327.07269 169.3
[M]- 327.07379 169.3
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.