CID 513213

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

Structural Information

Molecular Formula
C22H28N5O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]1CC[C@H](C1)N2C=CC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C22H28N5O5P/c1-15(22(28)30-2)26-33(29,32-18-6-4-3-5-7-18)31-13-16-8-9-17(12-16)27-11-10-19-20(23)24-14-25-21(19)27/h3-7,10-11,14-17H,8-9,12-13H2,1-2H3,(H,26,29)(H2,23,24,25)/t15-,16-,17+,33?/m0/s1
InChIKey
AVAUCPUCSJHGRL-BSZFAEHMSA-N
Compound name
methyl (2S)-2-[[[(1S,3R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1828 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.19008 205.0
[M+Na]+ 496.17202 207.2
[M-H]- 472.17552 210.6
[M+NH4]+ 491.21662 211.8
[M+K]+ 512.14596 205.7
[M+H-H2O]+ 456.18006 192.3
[M+HCOO]- 518.18100 227.5
[M+CH3COO]- 532.19665 238.2
[M+Na-2H]- 494.15747 202.6
[M]+ 473.18225 207.4
[M]- 473.18335 207.4
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.