CID 16727868

9h-purin-2-amine, 9-[5-o-[[(4,4-dimethyl-3-oxopentyl)oxy][2-[(2,2-dimethyl-1-oxopropyl)thio]ethoxy]phosphinyl]-2-c-methyl-b-d-ribofuranosyl]-6-(1-methylhydrazino)-

Structural Information

Molecular Formula
C26H44N7O9PS
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3N(C)N)N)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C26H44N7O9PS/c1-24(2,3)16(34)9-10-39-43(38,40-11-12-44-22(36)25(4,5)6)41-13-15-18(35)26(7,37)21(42-15)33-14-29-17-19(32(8)28)30-23(27)31-20(17)33/h14-15,18,21,35,37H,9-13,28H2,1-8H3,(H2,27,30,31)/t15-,18-,21-,26-,43?/m1/s1
InChIKey
XOVYHHOTPWHPSA-SCCIZMRASA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.26587 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.27315 233.4
[M+Na]+ 684.25509 241.0
[M-H]- 660.25859 230.3
[M+NH4]+ 679.29969 235.5
[M+K]+ 700.22903 232.3
[M+H-H2O]+ 644.26313 217.8
[M+HCOO]- 706.26407 237.2
[M+CH3COO]- 720.27972 274.5
[M+Na-2H]- 682.24054 240.0
[M]+ 661.26532 249.2
[M]- 661.26642 249.2
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.