CID 135405018

Acyclovir triphosphate

Structural Information

Molecular Formula
C8H14N5O12P3
SMILES
C1=NC2=C(N1COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)
InChIKey
AYWLSIKEOSXJLA-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

460
Patents

464.98517 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.99245 188.4
[M+Na]+ 487.97439 190.6
[M-H]- 463.97789 179.1
[M+NH4]+ 483.01899 189.9
[M+K]+ 503.94833 194.0
[M+H-H2O]+ 447.98243 174.3
[M+HCOO]- 509.98337 213.5
[M+CH3COO]- 523.99902 221.6
[M+Na-2H]- 485.95984 181.3
[M]+ 464.98462 178.0
[M]- 464.98572 178.0
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.