CID 137132483

Chembl5095200

Structural Information

Molecular Formula
C20H22F2N10O9P2S2
SMILES
C1[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)F)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O1)O)F)S
InChI
InChI=1S/C20H22F2N10O9P2S2/c21-8-6-1-36-42(34,44)40-12-7(39-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-37-43(35,45)41-13(8)19(38-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,44)(H,35,45)(H2,23,25,26)(H3,24,29,30,33)/t6-,7-,8-,9+,12-,13-,18-,19-,42?,43?/m1/s1
InChIKey
YSUIQYOGTINQIN-UZFYAQMZSA-N
Compound name
2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

710.0456 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.05288 201.0
[M+Na]+ 733.03482 209.1
[M-H]- 709.03832 193.8
[M+NH4]+ 728.07942 202.7
[M+K]+ 749.00876 206.0
[M+H-H2O]+ 693.04286 193.9
[M+HCOO]- 755.04380 204.8
[M+CH3COO]- 769.05945 209.1
[M+Na-2H]- 731.02027 193.3
[M]+ 710.04505 213.7
[M]- 710.04615 213.7
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

patents stripe