CID 135508800

Chembl93102

Structural Information

Molecular Formula
C11H16N5O5P
SMILES
C1CC1[C@@H](CN2C=NC3=C2N=C(NC3=O)N)OCP(=O)(O)O
InChI
InChI=1S/C11H16N5O5P/c12-11-14-9-8(10(17)15-11)13-4-16(9)3-7(6-1-2-6)21-5-22(18,19)20/h4,6-7H,1-3,5H2,(H2,18,19,20)(H3,12,14,15,17)/t7-/m1/s1
InChIKey
TVQYATKQBBPNSQ-SSDOTTSWSA-N
Compound name
[(1S)-2-(2-amino-6-oxo-1H-purin-9-yl)-1-cyclopropylethoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0889 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09618 179.5
[M+Na]+ 352.07812 189.0
[M-H]- 328.08162 178.2
[M+NH4]+ 347.12272 184.2
[M+K]+ 368.05206 182.5
[M+H-H2O]+ 312.08616 169.9
[M+HCOO]- 374.08710 199.4
[M+CH3COO]- 388.10275 205.1
[M+Na-2H]- 350.06357 180.1
[M]+ 329.08835 182.9
[M]- 329.08945 182.9
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.