CID 135508738

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

Structural Information

Molecular Formula
C25H35N10O9PS
SMILES
CCCC(C)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C(N=CN=C65)N)O)O
InChI
InChI=1S/C25H35N10O9PS/c1-3-4-11(2)31-25-32-22-17(23(39)33-25)30-10-35(22)24-19(38)18(37)14(43-24)7-41-45(40,46)44-12-5-15(42-13(12)6-36)34-9-29-16-20(26)27-8-28-21(16)34/h8-15,18-19,24,36-38H,3-7H2,1-2H3,(H,40,46)(H2,26,27,28)(H2,31,32,33,39)/t11?,12-,13+,14+,15+,18+,19+,24+,45?/m0/s1
InChIKey
IBIKMQZINGBSBW-CNQQTKMXSA-N
Compound name
9-[(2R,3R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-(pentan-2-ylamino)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.20465 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.21193 234.3
[M+Na]+ 705.19387 241.6
[M-H]- 681.19737 225.0
[M+NH4]+ 700.23847 234.8
[M+K]+ 721.16781 241.1
[M+H-H2O]+ 665.20191 220.0
[M+HCOO]- 727.20285 236.2
[M+CH3COO]- 741.21850 239.8
[M+Na-2H]- 703.17932 221.4
[M]+ 682.20410 246.2
[M]- 682.20520 246.2
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.