CID 472245

Chembl262409

Structural Information

Molecular Formula
C12H21N6O4P
SMILES
CCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)N)OCC
InChI
InChI=1S/C12H21N6O4P/c1-3-21-23(19,22-4-2)8-20-6-5-18-7-15-9-10(13)16-12(14)17-11(9)18/h7H,3-6,8H2,1-2H3,(H4,13,14,16,17)
InChIKey
BYIFEVGFTLNGIN-UHFFFAOYSA-N
Compound name
9-[2-(diethoxyphosphorylmethoxy)ethyl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.1362 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14348 178.5
[M+Na]+ 367.12542 186.3
[M-H]- 343.12892 176.5
[M+NH4]+ 362.17002 188.9
[M+K]+ 383.09936 184.4
[M+H-H2O]+ 327.13346 166.8
[M+HCOO]- 389.13440 203.6
[M+CH3COO]- 403.15005 216.0
[M+Na-2H]- 365.11087 181.0
[M]+ 344.13565 184.9
[M]- 344.13675 184.9
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.