CID 11994935

Chembl216340

Structural Information

Molecular Formula
C21H23Cl2N6O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H23Cl2N6O5P/c1-12(21(30)32-2)28-35(31,34-15-5-6-16(22)17(23)8-15)33-9-13-3-4-14(7-13)29-11-27-18-19(24)25-10-26-20(18)29/h3-6,8,10-14H,7,9H2,1-2H3,(H,28,31)(H2,24,25,26)/t12-,13-,14+,35?/m0/s1
InChIKey
SNFHKICHUGBARN-NZAJMZHRSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,4-dichlorophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.0845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09178 214.3
[M+Na]+ 563.07372 220.7
[M-H]- 539.07722 219.7
[M+NH4]+ 558.11832 219.4
[M+K]+ 579.04766 217.3
[M+H-H2O]+ 523.08176 202.0
[M+HCOO]- 585.08270 227.5
[M+CH3COO]- 599.09835 246.8
[M+Na-2H]- 561.05917 211.2
[M]+ 540.08395 222.4
[M]- 540.08505 222.4
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.