CID 15955867

P2c3

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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.