CID 10746629

Pisodapd5mec

Structural Information

Molecular Formula
C20H28N8O12P2
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3[C@@H](CO[C@@H]3COP(=O)(O)O)N4C=NC5=C(N=CN=C54)N)O
InChI
InChI=1S/C20H28N8O12P2/c1-9-3-27(20(30)26-17(9)21)14-2-11(29)12(39-14)5-38-42(34,35)40-16-10(4-36-13(16)6-37-41(31,32)33)28-8-25-15-18(22)23-7-24-19(15)28/h3,7-8,10-14,16,29H,2,4-6H2,1H3,(H,34,35)(H2,21,26,30)(H2,22,23,24)(H2,31,32,33)/t10-,11+,12-,13-,14-,16+/m1/s1
InChIKey
WPXALMHLULZQDA-RZTQCUEVSA-N
Compound name
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,4R)-4-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.1302 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.13748 224.4
[M+Na]+ 657.11942 229.2
[M-H]- 633.12292 216.8
[M+NH4]+ 652.16402 223.9
[M+K]+ 673.09336 228.2
[M+H-H2O]+ 617.12746 209.7
[M+HCOO]- 679.12840 225.8
[M+CH3COO]- 693.14405 229.9
[M+Na-2H]- 655.10487 215.5
[M]+ 634.12965 223.7
[M]- 634.13075 223.7
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

No patent data available for this compound.