CID 479156

Thymidine, 3'-azido-3'-deoxy-5'-bis(4-(methylthio)phenyl)phosphate

Structural Information

Molecular Formula
C24H26N5O7PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC3=CC=C(C=C3)SC)OC4=CC=C(C=C4)SC)N=[N+]=[N-]
InChI
InChI=1S/C24H26N5O7PS2/c1-15-13-29(24(31)26-23(15)30)22-12-20(27-28-25)21(34-22)14-33-37(32,35-16-4-8-18(38-2)9-5-16)36-17-6-10-19(39-3)11-7-17/h4-11,13,20-22H,12,14H2,1-3H3,(H,26,30,31)/t20-,21+,22+/m0/s1
InChIKey
MJPCIMOLFYGDQD-BHDDXSALSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.10114 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.10842 227.7
[M+Na]+ 614.09036 230.4
[M-H]- 590.09386 238.1
[M+NH4]+ 609.13496 228.0
[M+K]+ 630.06430 221.3
[M+H-H2O]+ 574.09840 218.2
[M+HCOO]- 636.09934 245.9
[M+CH3COO]- 650.11499 252.1
[M+Na-2H]- 612.07581 230.5
[M]+ 591.10059 230.3
[M]- 591.10169 230.3
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.