CID 513203

2-{[(1r,4s)-4-(6-amino-purin-9-yl)-cyclopent-2-enylmethoxy]-phenoxy-phosphorylamino}-2-methyl-propionic acid methyl ester

Structural Information

Molecular Formula
C22H27N6O5P
SMILES
CC(C)(C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4
InChI
InChI=1S/C22H27N6O5P/c1-22(2,21(29)31-3)27-34(30,33-17-7-5-4-6-8-17)32-12-15-9-10-16(11-15)28-14-26-18-19(23)24-13-25-20(18)28/h4-10,13-16H,11-12H2,1-3H3,(H,27,30)(H2,23,24,25)/t15-,16+,34?/m0/s1
InChIKey
AWYVUAVSFSFVLE-AJIGYJTRSA-N
Compound name
methyl 2-[[[(1R,4S)-4-(6-aminopurin-9-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

486.17807 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.18535 209.8
[M+Na]+ 509.16729 213.2
[M-H]- 485.17079 214.9
[M+NH4]+ 504.21189 214.8
[M+K]+ 525.14123 211.6
[M+H-H2O]+ 469.17533 196.9
[M+HCOO]- 531.17627 231.4
[M+CH3COO]- 545.19192 240.1
[M+Na-2H]- 507.15274 210.8
[M]+ 486.17752 213.6
[M]- 486.17862 213.6
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.