CID 15955869

Cytidylyl-2',5'-p-cytidylyl-2',5'-cytidine

Structural Information

Molecular Formula
C27H37N9O19P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=CC(=NC6=O)N)CO)O)O)O)O
InChI
InChI=1S/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-19(41)16(38)11(52-22)8-49-56(45,46)55-21-18(40)12(53-24(21)36-6-3-15(30)33-27(36)44)9-50-57(47,48)54-20-17(39)10(7-37)51-23(20)35-5-2-14(29)32-26(35)43/h1-6,10-12,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
QTSMKOIXYHDXDV-GDDMVZOWSA-N
Compound name
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

853.1681 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.17538 259.5
[M+Na]+ 876.15732 262.7
[M-H]- 852.16082 254.7
[M+NH4]+ 871.20192 259.4
[M+K]+ 892.13126 263.9
[M+H-H2O]+ 836.16536 248.0
[M+HCOO]- 898.16630 260.4
[M+CH3COO]- 912.18195 263.5
[M+Na-2H]- 874.14277 259.2
[M]+ 853.16755 258.9
[M]- 853.16865 258.9
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.