CID 135446894

[2-[(2-amino-6-oxo-1h-purin-9-yl)methoxy]-3-(phosphonomethoxy)propoxy]methylphosphonic acid

Structural Information

Molecular Formula
C11H19N5O10P2
SMILES
C1=NC2=C(N1COC(COCP(=O)(O)O)COCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(17)15-11)13-3-16(9)4-26-7(1-24-5-27(18,19)20)2-25-6-28(21,22)23/h3,7H,1-2,4-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
InChIKey
XIHJUMPXUSULAW-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.06073 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06801 191.1
[M+Na]+ 466.04995 194.2
[M-H]- 442.05345 182.4
[M+NH4]+ 461.09455 193.6
[M+K]+ 482.02389 195.0
[M+H-H2O]+ 426.05799 178.7
[M+HCOO]- 488.05893 211.4
[M+CH3COO]- 502.07458 219.2
[M+Na-2H]- 464.03540 192.8
[M]+ 443.06018 194.9
[M]- 443.06128 194.9
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.