CID 493314

9h-purine-2,6-diamine, n6-cyclopropyl-9-[4-[[(8-methyl-2-oxido-4h-1,3,2-benzodioxaphosphin-2-yl)oxy]methyl]-2-cyclopenten-1-yl]-

Structural Information

Molecular Formula
C22H25N6O4P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@H]3C[C@H](C=C3)N4C=NC5=C(N=C(N=C54)N)NC6CC6
InChI
InChI=1S/C22H25N6O4P/c1-13-3-2-4-15-11-31-33(29,32-19(13)15)30-10-14-5-8-17(9-14)28-12-24-18-20(25-16-6-7-16)26-22(23)27-21(18)28/h2-5,8,12,14,16-17H,6-7,9-11H2,1H3,(H3,23,25,26,27)/t14-,17+,33?/m1/s1
InChIKey
IRYJGKPAUCFPPO-CXATXXIESA-N
Compound name
6-N-cyclopropyl-9-[(1R,4S)-4-[(8-methyl-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

468.16748 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17476 209.5
[M+Na]+ 491.15670 218.6
[M-H]- 467.16020 219.2
[M+NH4]+ 486.20130 211.8
[M+K]+ 507.13064 214.7
[M+H-H2O]+ 451.16474 197.8
[M+HCOO]- 513.16568 229.2
[M+CH3COO]- 527.18133 217.1
[M+Na-2H]- 489.14215 206.7
[M]+ 468.16693 214.2
[M]- 468.16803 214.2
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.