Structural Information

Molecular Formula
C27H39N9O25P4
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)OP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C27H39N9O25P4/c28-13-1-4-34(25(41)31-13)22-19(40)16(37)10(56-22)7-53-63(47,48)59-20-17(38)11(57-23(20)35-5-2-14(29)32-26(35)42)8-54-64(49,50)60-21-18(39)12(9-55-65(51,52)61-62(44,45)46)58-24(21)36-6-3-15(30)33-27(36)43/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,51,52)(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
QFQFGNRLIQFNMD-GDDMVZOWSA-N
Compound name
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1013.10077 Da
Monoisotopic Mass

-11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.1080 277.2
[M+Na]+ 1036.0900 281.3
[M-H]- 1012.0935 277.4
[M+NH4]+ 1031.1346 277.7
[M+K]+ 1052.0639 280.2
[M+H-H2O]+ 996.09803 267.0
[M+HCOO]- 1058.0990 278.4
[M+CH3COO]- 1072.1146 281.0
[M+Na-2H]- 1034.0754 277.1
[M]+ 1013.1002 266.6
[M]- 1013.1013 266.6
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