CID 446301

Pdapdc

Structural Information

Molecular Formula
C19H26N8O12P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)14-3-9(28)11(37-14)5-36-41(33,34)39-10-4-15(38-12(10)6-35-40(30,31)32)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/t9-,10-,11+,12+,14+,15+/m0/s1
InChIKey
WINZRPZYASMZGV-IDMWBNCISA-N
Compound name
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

58
Patents

620.11456 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.12184 220.4
[M+Na]+ 643.10378 224.9
[M-H]- 619.10728 212.5
[M+NH4]+ 638.14838 219.8
[M+K]+ 659.07772 224.5
[M+H-H2O]+ 603.11182 205.4
[M+HCOO]- 665.11276 221.8
[M+CH3COO]- 679.12841 225.9
[M+Na-2H]- 641.08923 211.0
[M]+ 620.11401 219.3
[M]- 620.11511 219.3
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

patents stripe