CID 513202

Chembl445845

Structural Information

Molecular Formula
C27H29N6O5P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C[C@@H](C=C2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C27H29N6O5P/c1-19(27(34)36-15-20-8-4-2-5-9-20)32-39(35,38-23-10-6-3-7-11-23)37-16-21-12-13-22(14-21)33-18-31-24-25(28)29-17-30-26(24)33/h2-13,17-19,21-22H,14-16H2,1H3,(H,32,35)(H2,28,29,30)/t19-,21-,22+,39?/m0/s1
InChIKey
ZQTOPXHRKPCGBD-SBFTWIGRSA-N
Compound name
benzyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.1937 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.20098 218.9
[M+Na]+ 571.18292 220.3
[M-H]- 547.18642 226.5
[M+NH4]+ 566.22752 220.4
[M+K]+ 587.15686 217.6
[M+H-H2O]+ 531.19096 204.0
[M+HCOO]- 593.19190 240.3
[M+CH3COO]- 607.20755 250.7
[M+Na-2H]- 569.16837 217.3
[M]+ 548.19315 221.4
[M]- 548.19425 221.4
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

No patent data available for this compound.