CID 11994808

Chembl216326

Structural Information

Molecular Formula
C27H29N6O6P
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NP(=O)(OC[C@@H]2C[C@@H](C=C2)N3C=NC4=C(N=CN=C43)N)OC5=CC=CC=C5
InChI
InChI=1S/C27H29N6O6P/c1-37-27(35)23(14-18-8-11-21(34)12-9-18)32-40(36,39-22-5-3-2-4-6-22)38-15-19-7-10-20(13-19)33-17-31-24-25(28)29-16-30-26(24)33/h2-12,16-17,19-20,23,34H,13-15H2,1H3,(H,32,36)(H2,28,29,30)/t19-,20+,23-,40?/m0/s1
InChIKey
UDHDSXSNZNPAML-WDYCUTKGSA-N
Compound name
methyl (2S)-2-[[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.1886 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19588 220.8
[M+Na]+ 587.17782 222.0
[M-H]- 563.18132 227.6
[M+NH4]+ 582.22242 221.1
[M+K]+ 603.15176 219.8
[M+H-H2O]+ 547.18586 206.5
[M+HCOO]- 609.18680 240.9
[M+CH3COO]- 623.20245 252.4
[M+Na-2H]- 585.16327 218.8
[M]+ 564.18805 223.3
[M]- 564.18915 223.3
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.