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

1
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

patents stripe