CID 135410214

Buciclovir

Structural Information

Molecular Formula
C9H13N5O3
SMILES
C1=NC2=C(N1CC[C@H](CO)O)N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1
InChIKey
QOVUZUCXPAZXDZ-RXMQYKEDSA-N
Compound name
2-amino-9-[(3R)-3,4-dihydroxybutyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

812
Patents

239.10184 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 151.4
[M+Na]+ 262.09106 161.5
[M-H]- 238.09456 147.7
[M+NH4]+ 257.13566 164.4
[M+K]+ 278.06500 156.8
[M+H-H2O]+ 222.09910 143.6
[M+HCOO]- 284.10004 168.4
[M+CH3COO]- 298.11569 187.0
[M+Na-2H]- 260.07651 155.9
[M]+ 239.10129 151.3
[M]- 239.10239 151.3
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