CID 16727867

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-methyl-2-(methylsulfonyl)hydrazino]-

Structural Information

Molecular Formula
C27H46N7O11PS2
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3N(C)NS(=O)(=O)C)N)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C27H46N7O11PS2/c1-25(2,3)17(35)10-11-42-46(39,43-12-13-47-23(37)26(4,5)6)44-14-16-19(36)27(7,38)22(45-16)34-15-29-18-20(30-24(28)31-21(18)34)33(8)32-48(9,40)41/h15-16,19,22,32,36,38H,10-14H2,1-9H3,(H2,28,30,31)/t16-,19-,22-,27-,46?/m1/s1
InChIKey
KNMJJBUADTVEMB-ISNBIUQMSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-[methanesulfonamido(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

739.2434 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.25068 234.2
[M+Na]+ 762.23262 243.6
[M-H]- 738.23612 232.7
[M+NH4]+ 757.27722 237.3
[M+K]+ 778.20656 232.5
[M+H-H2O]+ 722.24066 220.0
[M+HCOO]- 784.24160 238.9
[M+CH3COO]- 798.25725 283.0
[M+Na-2H]- 760.21807 241.5
[M]+ 739.24285 253.1
[M]- 739.24395 253.1
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.