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
2
Annotation Hits

39
References

311
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

literature stripe

Patent stripe

patents stripe