CID 135465936

Chembl280983

Structural Information

Molecular Formula
C10H14N5O6P
SMILES
C1=NC2=C(N1OCC(CO)/C=C/P(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C10H14N5O6P/c11-10-13-8-7(9(17)14-10)12-5-15(8)21-4-6(3-16)1-2-22(18,19)20/h1-2,5-6,16H,3-4H2,(H2,18,19,20)(H3,11,13,14,17)/b2-1+
InChIKey
DZILKPMRIPJMRQ-OWOJBTEDSA-N
Compound name
[(E)-3-[(2-amino-6-oxo-1H-purin-9-yl)oxymethyl]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

331.06818 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07546 172.1
[M+Na]+ 354.05740 179.6
[M-H]- 330.06090 165.9
[M+NH4]+ 349.10200 180.4
[M+K]+ 370.03134 176.2
[M+H-H2O]+ 314.06544 162.2
[M+HCOO]- 376.06638 191.1
[M+CH3COO]- 390.08203 200.1
[M+Na-2H]- 352.04285 173.5
[M]+ 331.06763 172.8
[M]- 331.06873 172.8
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

patents stripe