CID 135541391

7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Structural Information

Molecular Formula
C12H14N4O5S
SMILES
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C(=S)N
InChI
InChI=1S/C12H14N4O5S/c13-9(22)4-1-16(10-6(4)11(20)15-3-14-10)12-8(19)7(18)5(2-17)21-12/h1,3,5,7-8,12,17-19H,2H2,(H2,13,22)(H,14,15,20)/t5-,7-,8-,12-/m1/s1
InChIKey
BVSMGATZUKRHIJ-JTFADIMSSA-N
Compound name
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.06848 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07576 171.0
[M+Na]+ 349.05770 181.0
[M-H]- 325.06120 172.0
[M+NH4]+ 344.10230 182.4
[M+K]+ 365.03164 176.4
[M+H-H2O]+ 309.06574 165.8
[M+HCOO]- 371.06668 181.0
[M+CH3COO]- 385.08233 180.6
[M+Na-2H]- 347.04315 168.1
[M]+ 326.06793 172.0
[M]- 326.06903 172.0
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.