CID 511760

2-{[(2r,5r)-5-(6-amino-purin-9-yl)-3-fluoro-tetrahydro-furan-2-ylmethoxy]-phenoxy-phosphorylamino}-2-methyl-propionic acid methyl ester

Structural Information

Molecular Formula
C21H26FN6O6P
SMILES
CC(C)(C(=O)OC)NP(=O)(OC[C@@H]1C(C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)F)OC4=CC=CC=C4
InChI
InChI=1S/C21H26FN6O6P/c1-21(2,20(29)31-3)27-35(30,34-13-7-5-4-6-8-13)32-10-15-14(22)9-16(33-15)28-12-26-17-18(23)24-11-25-19(17)28/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,27,30)(H2,23,24,25)/t14?,15-,16-,35?/m1/s1
InChIKey
GTXNPPMSMBAVCF-GIOSWUJOSA-N
Compound name
methyl 2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.16354 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17082 213.2
[M+Na]+ 531.15276 217.0
[M-H]- 507.15626 217.7
[M+NH4]+ 526.19736 216.2
[M+K]+ 547.12670 216.8
[M+H-H2O]+ 491.16080 200.1
[M+HCOO]- 553.16174 232.0
[M+CH3COO]- 567.17739 244.2
[M+Na-2H]- 529.13821 213.1
[M]+ 508.16299 216.8
[M]- 508.16409 216.8
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.