CID 5326857

Za

Structural Information

Molecular Formula
C40H53N13O19P2
SMILES
CN(C)C1=NC=NC2=C1N=CN2[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=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)CO)NC(=O)[C@H](CC8=CC=C(C=C8)OC)N)O
InChI
InChI=1S/C40H53N13O19P2/c1-50(2)33-27-34(45-16-44-33)53(17-46-27)36-28(55)26(49-35(58)20(41)12-18-4-6-19(65-3)7-5-18)22(69-36)14-66-73(61,62)72-32-23(70-38(30(32)57)52-11-9-25(43)48-40(52)60)15-67-74(63,64)71-31-21(13-54)68-37(29(31)56)51-10-8-24(42)47-39(51)59/h4-11,16-17,20-23,26,28-32,36-38,54-57H,12-15,41H2,1-3H3,(H,49,58)(H,61,62)(H,63,64)(H2,42,47,59)(H2,43,48,60)/t20-,21+,22+,23+,26+,28+,29+,30+,31+,32+,36+,37+,38+/m0/s1
InChIKey
FDAQMEJPNDQXRF-DIAPNFSSSA-N
Compound name
[(2R,3S,4R,5R)-3-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1081.3055 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.3128 303.2
[M+Na]+ 1104.2947 312.3
[M+NH4]+ 1099.3393 309.5
[M+K]+ 1120.2687 309.6
[M-H]- 1080.2982 305.9
[M+Na-2H]- 1102.2802 307.8
[M]+ 1081.3050 308.6
[M]- 1081.3060 308.6
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

No patent data available for this compound.