CID 15725660

5'-o-monophosphoryl-cytidylyl-2',5'-p-cytidylyl-2',5'-cytidine

Structural Information

Molecular Formula
C27H38N9O22P3
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)COP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C27H38N9O22P3/c28-13-1-4-34(25(41)31-13)22-19(40)16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)36-6-3-15(30)33-27(36)43)9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)35-5-2-14(29)32-26(35)42/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKey
PUUREYJQAGDFSL-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-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

933.1344 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.14168 268.8
[M+Na]+ 956.12362 272.4
[M-H]- 932.12712 266.4
[M+NH4]+ 951.16822 269.0
[M+K]+ 972.09756 272.4
[M+H-H2O]+ 916.13166 257.8
[M+HCOO]- 978.13260 269.8
[M+CH3COO]- 992.14825 272.6
[M+Na-2H]- 954.10907 268.1
[M]+ 933.13385 263.1
[M]- 933.13495 263.1
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.