CID 453793

5'-[o-(4-nitrophenyl)-n-(methoxycarbonylethyl)phosphoramidate]-3'-azido-3'-deoxythymidine

Structural Information

Molecular Formula
C20H24N7O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C20H24N7O10P/c1-11-9-26(20(30)22-18(11)28)17-8-15(23-25-21)16(36-17)10-35-38(33,24-12(2)19(29)34-3)37-14-6-4-13(5-7-14)27(31)32/h4-7,9,12,15-17H,8,10H2,1-3H3,(H,24,33)(H,22,28,30)/t12?,15-,16+,17+,38?/m0/s1
InChIKey
YXQCDBMBINMORH-APXROYFWSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.1322 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.13948 213.8
[M+Na]+ 576.12142 249.1
[M-H]- 552.12492 245.2
[M+NH4]+ 571.16602 243.8
[M+K]+ 592.09536 204.8
[M+H-H2O]+ 536.12946 208.8
[M+HCOO]- 598.13040 258.4
[M+CH3COO]- 612.14605 243.4
[M+Na-2H]- 574.10687 251.7
[M]+ 553.13165 218.0
[M]- 553.13275 218.0
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.