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

32
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

literature stripe

Patent stripe

patents stripe