CID 501012

A-a-a-ether a

Structural Information

Molecular Formula
C38H47N20O20P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)COCCOP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)COP(=O)(O)O[C@@H]9[C@@H]([C@H](O[C@H]9N1C=NC2=C(N=CN=C21)N)CO)O)O)O)N
InChI
InChI=1S/C38H47N20O20P3/c39-28-18-32(47-6-43-28)55(10-51-18)14-69-1-2-70-79(63,64)76-26-23(61)16(74-37(26)57-12-53-20-30(41)45-8-49-34(20)57)4-72-81(67,68)78-27-24(62)17(75-38(27)58-13-54-21-31(42)46-9-50-35(21)58)5-71-80(65,66)77-25-22(60)15(3-59)73-36(25)56-11-52-19-29(40)44-7-48-33(19)56/h6-13,15-17,22-27,36-38,59-62H,1-5,14H2,(H,63,64)(H,65,66)(H,67,68)(H2,39,43,47)(H2,40,44,48)(H2,41,45,49)(H2,42,46,50)/t15-,16-,17-,22-,23-,24-,25-,26-,27-,36-,37-,38-/m1/s1
InChIKey
RLWPPWVLRQDKTL-AEJOKPDCSA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] 2-[(6-aminopurin-9-yl)methoxy]ethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1196.2488 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.2561 251.9
[M+Na]+ 1219.2380 260.6
[M-H]- 1195.2415 241.1
[M+NH4]+ 1214.2826 251.9
[M+K]+ 1235.2120 259.4
[M+H-H2O]+ 1179.2461 241.7
[M+HCOO]- 1241.2470 252.5
[M+CH3COO]- 1255.2627 254.8
[M+Na-2H]- 1217.2235 231.8
[M]+ 1196.2483 258.2
[M]- 1196.2493 258.2
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.