CID 493317

9-[(1r,4s)-4-[(6-chloro-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-n6-cyclopropyl-purine-2,6-diamine

Structural Information

Molecular Formula
C21H22ClN6O4P
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP5(=O)OCC6=C(O5)C=CC(=C6)Cl
InChI
InChI=1S/C21H22ClN6O4P/c22-14-2-6-17-13(8-14)10-31-33(29,32-17)30-9-12-1-5-16(7-12)28-11-24-18-19(25-15-3-4-15)26-21(23)27-20(18)28/h1-2,5-6,8,11-12,15-16H,3-4,7,9-10H2,(H3,23,25,26,27)/t12-,16+,33?/m1/s1
InChIKey
RVHXMMNWFVNOQM-WAVKYYDGSA-N
Compound name
9-[(1R,4S)-4-[(6-chloro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]-6-N-cyclopropylpurine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.11285 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.12013 209.4
[M+Na]+ 511.10207 219.2
[M-H]- 487.10557 218.8
[M+NH4]+ 506.14667 211.6
[M+K]+ 527.07601 214.8
[M+H-H2O]+ 471.11011 197.7
[M+HCOO]- 533.11105 224.9
[M+CH3COO]- 547.12670 216.9
[M+Na-2H]- 509.08752 206.6
[M]+ 488.11230 215.8
[M]- 488.11340 215.8
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.