CID 468188

Chembl2111583

Structural Information

Molecular Formula
C18H19FN5O5P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3C[C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)F
InChI
InChI=1S/C18H19FN5O5P/c1-10-3-2-4-11-6-26-30(25,29-15(10)11)27-7-12-5-13(19)18(28-12)24-9-23-14-16(20)21-8-22-17(14)24/h2-4,8-9,12-13,18H,5-7H2,1H3,(H2,20,21,22)/t12-,13-,18+,30?/m0/s1
InChIKey
FYTFCQRUFXWTCM-JWZWCXEXSA-N
Compound name
9-[(2R,3S,5S)-3-fluoro-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

435.11078 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.11806 199.0
[M+Na]+ 458.10000 208.2
[M-H]- 434.10350 205.3
[M+NH4]+ 453.14460 205.9
[M+K]+ 474.07394 207.2
[M+H-H2O]+ 418.10804 185.7
[M+HCOO]- 480.10898 216.2
[M+CH3COO]- 494.12463 207.6
[M+Na-2H]- 456.08545 195.8
[M]+ 435.11023 201.7
[M]- 435.11133 201.7
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.