CID 135434163

Acyclovir diphosphate

Structural Information

Molecular Formula
C8H13N5O9P2
SMILES
C1=NC2=C(N1COCCOP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
InChIKey
STXXGSWOWSSPRV-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

49
Patents

385.01886 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.02614 177.1
[M+Na]+ 408.00808 182.8
[M-H]- 384.01158 169.9
[M+NH4]+ 403.05268 182.8
[M+K]+ 423.98202 183.0
[M+H-H2O]+ 368.01612 164.9
[M+HCOO]- 430.01706 200.7
[M+CH3COO]- 444.03271 209.0
[M+Na-2H]- 405.99353 180.7
[M]+ 385.01831 181.0
[M]- 385.01941 181.0
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.