CID 16215097

2,4(1h,3h)-pyrimidinedione, 1-[3-azido-5-s-(2-carboxyethyl)-2,3-dideoxy-5-thio-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

Molecular Formula
C13H17N5O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CSCCC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C13H17N5O5S/c1-7-5-18(13(22)15-12(7)21)10-4-8(16-17-14)9(23-10)6-24-3-2-11(19)20/h5,8-10H,2-4,6H2,1H3,(H,19,20)(H,15,21,22)/t8-,9+,10+/m0/s1
InChIKey
XFJSFFFOLDYDNP-IVZWLZJFSA-N
Compound name
3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.09503 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10231 179.1
[M+Na]+ 378.08425 185.2
[M-H]- 354.08775 184.3
[M+NH4]+ 373.12885 188.8
[M+K]+ 394.05819 176.6
[M+H-H2O]+ 338.09229 174.9
[M+HCOO]- 400.09323 197.0
[M+CH3COO]- 414.10888 208.5
[M+Na-2H]- 376.06970 181.7
[M]+ 355.09448 178.8
[M]- 355.09558 178.8
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.