CID 479209

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

Structural Information

Molecular Formula
C24H20N7O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC3=CC=C(C=C3)C#N)OC4=CC=C(C=C4)C#N)N=[N+]=[N-]
InChI
InChI=1S/C24H20N7O7P/c1-15-13-31(24(33)28-23(15)32)22-10-20(29-30-27)21(36-22)14-35-39(34,37-18-6-2-16(11-25)3-7-18)38-19-8-4-17(12-26)5-9-19/h2-9,13,20-22H,10,14H2,1H3,(H,28,32,33)/t20-,21+,22+/m0/s1
InChIKey
AUICUKUETJZUDG-BHDDXSALSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-cyanophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.1162 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.12348 216.7
[M+Na]+ 572.10542 222.1
[M-H]- 548.10892 220.3
[M+NH4]+ 567.15002 215.7
[M+K]+ 588.07936 214.5
[M+H-H2O]+ 532.11346 197.2
[M+HCOO]- 594.11440 229.5
[M+CH3COO]- 608.13005 256.6
[M+Na-2H]- 570.09087 215.7
[M]+ 549.11565 207.6
[M]- 549.11675 207.6
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.