CID 135480709

Chembl2114347

Structural Information

Molecular Formula
C11H14N5O6P
SMILES
C1C=C(O[C@@H]([C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO)P(=O)(O)O
InChI
InChI=1S/C11H14N5O6P/c12-11-14-9-8(10(18)15-11)13-4-16(9)5-1-2-7(23(19,20)21)22-6(5)3-17/h2,4-6,17H,1,3H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6-/m1/s1
InChIKey
CZTDXAVOVCPTFH-PHDIDXHHSA-N
Compound name
[(2S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.06818 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07546 177.2
[M+Na]+ 366.05740 185.3
[M-H]- 342.06090 175.0
[M+NH4]+ 361.10200 183.6
[M+K]+ 382.03134 182.3
[M+H-H2O]+ 326.06544 166.6
[M+HCOO]- 388.06638 193.9
[M+CH3COO]- 402.08203 203.9
[M+Na-2H]- 364.04285 178.1
[M]+ 343.06763 175.7
[M]- 343.06873 175.7
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.