CID 6912806

(2r,3s,4r,5r)-2-[[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-5-[2-(1-methylbutylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C33H42N11O11PS
SMILES
CCCC(C)NC1=NC2=C(C(=N1)OCCC3=CC=C(C=C3)[N+](=O)[O-])N=CN2[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)O)O
InChI
InChI=1S/C33H42N11O11PS/c1-3-4-17(2)39-33-40-30-25(31(41-33)51-10-9-18-5-7-19(8-6-18)44(48)49)38-16-43(30)32-27(47)26(46)22(54-32)13-52-56(50,57)55-20-11-23(53-21(20)12-45)42-15-37-24-28(34)35-14-36-29(24)42/h5-8,14-17,20-23,26-27,32,45-47H,3-4,9-13H2,1-2H3,(H,50,57)(H2,34,35,36)(H,39,40,41)/t17?,20-,21+,22+,23+,26+,27+,32+,56?/m0/s1
InChIKey
BHEOGUTZUNNYIM-NLZVRGQISA-N
Compound name
(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(pentan-2-ylamino)purin-9-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.2524 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.25968 249.8
[M+Na]+ 854.24162 258.8
[M-H]- 830.24512 244.8
[M+NH4]+ 849.28622 253.2
[M+K]+ 870.21556 257.3
[M+H-H2O]+ 814.24966 236.9
[M+HCOO]- 876.25060 254.1
[M+CH3COO]- 890.26625 257.2
[M+Na-2H]- 852.22707 250.6
[M]+ 831.25185 281.9
[M]- 831.25295 281.9
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.