CID 493315

9h-purine-2,6-diamine, n6-cyclopropyl-9-[4-[[(2-oxido-4h-1,3,2-benzodioxaphosphin-2-yl)oxy]methyl]-2-cyclopenten-1-yl]-

Structural Information

Molecular Formula
C21H23N6O4P
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP5(=O)OCC6=CC=CC=C6O5
InChI
InChI=1S/C21H23N6O4P/c22-21-25-19(24-15-6-7-15)18-20(26-21)27(12-23-18)16-8-5-13(9-16)10-29-32(28)30-11-14-3-1-2-4-17(14)31-32/h1-5,8,12-13,15-16H,6-7,9-11H2,(H3,22,24,25,26)/t13-,16+,32?/m1/s1
InChIKey
BEGCDGQUUCVYGZ-QIFSMHBLSA-N
Compound name
6-N-cyclopropyl-9-[(1R,4S)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-2-en-1-yl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.15186 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15914 203.5
[M+Na]+ 477.14108 212.2
[M-H]- 453.14458 213.0
[M+NH4]+ 472.18568 206.1
[M+K]+ 493.11502 208.7
[M+H-H2O]+ 437.14912 191.7
[M+HCOO]- 499.15006 223.6
[M+CH3COO]- 513.16571 211.2
[M+Na-2H]- 475.12653 201.9
[M]+ 454.15131 207.5
[M]- 454.15241 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.