CID 482139

5'-pcac-3'

Structural Information

Molecular Formula
C28H38N11O18P3
SMILES
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=NC7=C(N=CN=C76)N)O
InChI
InChI=1S/C28H38N11O18P3/c29-19-1-3-37(27(41)35-19)21-5-13(40)16(53-21)8-51-59(46,47)57-15-7-23(39-12-34-24-25(31)32-11-33-26(24)39)55-18(15)10-52-60(48,49)56-14-6-22(38-4-2-20(30)36-28(38)42)54-17(14)9-50-58(43,44)45/h1-4,11-18,21-23,40H,5-10H2,(H,46,47)(H,48,49)(H2,29,35,41)(H2,30,36,42)(H2,31,32,33)(H2,43,44,45)
InChIKey
PDMMQDSISZORTJ-UHFFFAOYSA-N
Compound name
[3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

909.1609 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.16818 253.4
[M+Na]+ 932.15012 258.7
[M-H]- 908.15362 247.8
[M+NH4]+ 927.19472 253.4
[M+K]+ 948.12406 258.9
[M+H-H2O]+ 892.15816 240.6
[M+HCOO]- 954.15910 254.5
[M+CH3COO]- 968.17475 257.6
[M+Na-2H]- 930.13557 242.8
[M]+ 909.16035 251.9
[M]- 909.16145 251.9
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.