CID 477023

Pisodapdc

Structural Information

Molecular Formula
C19H26N8O12P2
SMILES
C1[C@@H]([C@H](OC1N2C=CC(=NC2=O)N)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/C19H26N8O12P2/c20-13-1-2-26(19(29)25-13)14-3-10(28)11(38-14)5-37-41(33,34)39-16-9(4-35-12(16)6-36-40(30,31)32)27-8-24-15-17(21)22-7-23-18(15)27/h1-2,7-12,14,16,28H,3-6H2,(H,33,34)(H2,20,25,29)(H2,21,22,23)(H2,30,31,32)/t9-,10+,11-,12-,14?,16+/m1/s1
InChIKey
YOLSKASUVCMQDR-HJBUFSNGSA-N
Compound name
[(2R,3S)-5-(4-amino-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

5
References

0
Patents

620.11456 Da
Monoisotopic Mass

-5.3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.