CID 513209

2-{[(1r,4s)-4-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-2-methyl-propionic acid methyl ester

Structural Information

Molecular Formula
C23H28N5O5P
SMILES
CC(C)(C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=CC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C23H28N5O5P/c1-23(2,22(29)31-3)27-34(30,33-18-7-5-4-6-8-18)32-14-16-9-10-17(13-16)28-12-11-19-20(24)25-15-26-21(19)28/h4-12,15-17H,13-14H2,1-3H3,(H,27,30)(H2,24,25,26)/t16-,17+,34?/m0/s1
InChIKey
XQDIVVRIYQPDNN-HXUIRUNQSA-N
Compound name
methyl 2-[[[(1R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.1828 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19008 210.9
[M+Na]+ 508.17202 214.2
[M-H]- 484.17552 217.0
[M+NH4]+ 503.21662 217.4
[M+K]+ 524.14596 212.4
[M+H-H2O]+ 468.18006 198.5
[M+HCOO]- 530.18100 233.6
[M+CH3COO]- 544.19665 240.3
[M+Na-2H]- 506.15747 211.4
[M]+ 485.18225 214.8
[M]- 485.18335 214.8
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.