CID 10972231

2,4(1h,3h)-pyrimidinedione, 1-[3-azido-2,3,5-trideoxy-5-(4-nitro-1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C18H15N7O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C18H15N7O7/c1-8-6-23(18(29)20-15(8)26)13-5-10(21-22-19)12(32-13)7-24-16(27)9-3-2-4-11(25(30)31)14(9)17(24)28/h2-4,6,10,12-13H,5,7H2,1H3,(H,20,26,29)/t10-,12+,13+/m0/s1
InChIKey
VMWFOAOCGKDLBI-CYZMBNFOSA-N
Compound name
2-[[(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.1033 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11058 202.4
[M+Na]+ 464.09252 207.6
[M-H]- 440.09602 212.5
[M+NH4]+ 459.13712 208.2
[M+K]+ 480.06646 195.1
[M+H-H2O]+ 424.10056 200.9
[M+HCOO]- 486.10150 224.2
[M+CH3COO]- 500.11715 224.3
[M+Na-2H]- 462.07797 208.9
[M]+ 441.10275 199.0
[M]- 441.10385 199.0
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.