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 289.2
[M+Na]+ 1104.2947 294.0
[M-H]- 1080.2982 286.4
[M+NH4]+ 1099.3393 290.4
[M+K]+ 1120.2687 294.4
[M+H-H2O]+ 1064.3028 275.2
[M+HCOO]- 1126.3037 290.3
[M+CH3COO]- 1140.3194 292.4
[M+Na-2H]- 1102.2802 290.8
[M]+ 1081.3050 301.2
[M]- 1081.3060 301.2
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.