CID 9818778

[(1r)-2-[6-(cyclopropylamino)purin-9-yl]-1-methyl-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C12H18N5O4P
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)NC3CC3)OCP(=O)(O)O
InChI
InChI=1S/C12H18N5O4P/c1-8(21-7-22(18,19)20)4-17-6-15-10-11(16-9-2-3-9)13-5-14-12(10)17/h5-6,8-9H,2-4,7H2,1H3,(H,13,14,16)(H2,18,19,20)/t8-/m1/s1
InChIKey
ZPRYRWIMPUDSRY-MRVPVSSYSA-N
Compound name
[(2R)-1-[6-(cyclopropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.10965 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11693 181.9
[M+Na]+ 350.09887 190.5
[M-H]- 326.10237 181.7
[M+NH4]+ 345.14347 187.4
[M+K]+ 366.07281 185.0
[M+H-H2O]+ 310.10691 171.4
[M+HCOO]- 372.10785 203.3
[M+CH3COO]- 386.12350 207.6
[M+Na-2H]- 348.08432 183.7
[M]+ 327.10910 187.1
[M]- 327.11020 187.1
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.