CID 469588

Abacavir 5'-phosphate

Structural Information

Molecular Formula
C14H19N6O4P
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O
InChI
InChI=1S/C14H19N6O4P/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-24-25(21,22)23/h1,4,7-10H,2-3,5-6H2,(H2,21,22,23)(H3,15,17,18,19)/t8-,10+/m1/s1
InChIKey
YQBOXVWMECPEJS-SCZZXKLOSA-N
Compound name
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

366.12054 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12782 183.0
[M+Na]+ 389.10976 192.5
[M+NH4]+ 384.15436 187.3
[M+K]+ 405.08370 195.1
[M-H]- 365.11326 190.4
[M+Na-2H]- 387.09521 188.6
[M]+ 366.11999 187.0
[M]- 366.12109 187.0
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