CID 145998952

Isopropyl (2s)-2-[[[(1r,2r,4s)-4-(2-amino-6-ethoxy-1,6-dihydropurin-9-yl)-1-ethynyl-2-hydroxy-cyclopentyl]methoxy-phenoxy-phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C27H37N6O7P
SMILES
CCOC1C2=C(NC(=N1)N)N(C=N2)[C@@H]3C[C@H]([C@@](C3)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC4=CC=CC=C4)C#C)O
InChI
InChI=1S/C27H37N6O7P/c1-6-27(14-19(13-21(27)34)33-16-29-22-23(33)30-26(28)31-24(22)37-7-2)15-38-41(36,40-20-11-9-8-10-12-20)32-18(5)25(35)39-17(3)4/h1,8-12,16-19,21,24,34H,7,13-15H2,2-5H3,(H,32,36)(H3,28,30,31)/t18-,19+,21+,24?,27-,41-/m0/s1
InChIKey
QUYUTMNBMOENNA-NYFKNNGRSA-N
Compound name
propan-2-yl (2S)-2-[[[(1R,2R,4S)-4-(2-amino-6-ethoxy-3,6-dihydropurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.24615 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.25343 224.9
[M+Na]+ 611.23537 226.2
[M-H]- 587.23887 222.6
[M+NH4]+ 606.27997 225.0
[M+K]+ 627.20931 222.8
[M+H-H2O]+ 571.24341 207.2
[M+HCOO]- 633.24435 232.3
[M+CH3COO]- 647.26000 257.7
[M+Na-2H]- 609.22082 217.9
[M]+ 588.24560 219.4
[M]- 588.24670 219.4
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.