CID 6483689

[[1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]methylamino]thiourea

Structural Information

Molecular Formula
C11H17N5O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNNC(=S)N)CO)O
InChI
InChI=1S/C11H17N5O5S/c12-10(22)15-13-2-5-3-16(11(20)14-9(5)19)8-1-6(18)7(4-17)21-8/h3,6-8,13,17-18H,1-2,4H2,(H3,12,15,22)(H,14,19,20)/t6-,7+,8+/m0/s1
InChIKey
BPFKFLLWKMBQLG-XLPZGREQSA-N
Compound name
[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.09503 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10231 172.3
[M+Na]+ 354.08425 178.3
[M-H]- 330.08775 173.3
[M+NH4]+ 349.12885 181.3
[M+K]+ 370.05819 173.9
[M+H-H2O]+ 314.09229 164.5
[M+HCOO]- 376.09323 185.1
[M+CH3COO]- 390.10888 207.0
[M+Na-2H]- 352.06970 171.0
[M]+ 331.09448 169.7
[M]- 331.09558 169.7
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.