CID 5274293

2,4(1h,3h)-pyrimidinedione, 1-[2,5-dideoxy-5-[[(4-methylphenyl)sulfonyl]amino]-b-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C17H21N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O
InChI
InChI=1S/C17H21N3O6S/c1-10-3-5-12(6-4-10)27(24,25)18-8-14-13(21)7-15(26-14)20-9-11(2)16(22)19-17(20)23/h3-6,9,13-15,18,21H,7-8H2,1-2H3,(H,19,22,23)/t13-,14+,15+/m0/s1
InChIKey
HQYVQEXJUPOPJC-RRFJBIMHSA-N
Compound name
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1151 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12238 190.1
[M+Na]+ 418.10432 198.5
[M-H]- 394.10782 196.5
[M+NH4]+ 413.14892 198.0
[M+K]+ 434.07826 194.0
[M+H-H2O]+ 378.11236 182.4
[M+HCOO]- 440.11330 202.5
[M+CH3COO]- 454.12895 215.6
[M+Na-2H]- 416.08977 189.9
[M]+ 395.11455 192.7
[M]- 395.11565 192.7
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.