CID 136274446

Chebi:73278

Structural Information

Molecular Formula
C30H38N15O22P3
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N
InChI
InChI=1S/C30H38N15O22P3/c31-28-37-19-10(22(50)40-28)34-4-43(19)25-14(47)13(46)7(63-25)1-61-69(56,57)67-18-9(65-27(16(18)49)45-6-36-12-21(45)39-30(33)42-24(12)52)3-62-70(58,59)66-17-8(2-60-68(53,54)55)64-26(15(17)48)44-5-35-11-20(44)38-29(32)41-23(11)51/h4-9,13-18,25-27,46-49H,1-3H2,(H,56,57)(H,58,59)(H2,53,54,55)(H3,31,37,40,50)(H3,32,38,41,51)(H3,33,39,42,52)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,25-,26-,27-/m1/s1
InChIKey
KEVLGSSAAXSHJQ-FJVAVWNESA-N
Compound name
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

487
References

0
Patents

1053.1528 Da
Monoisotopic Mass

-11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.1601 283.9
[M+Na]+ 1076.1420 294.3
[M+NH4]+ 1071.1866 289.9
[M+K]+ 1092.1160 292.1
[M-H]- 1052.1455 287.2
[M+Na-2H]- 1074.1275 277.0
[M]+ 1053.1523 288.9
[M]- 1053.1533 288.9
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