CID 16076142

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

Structural Information

Molecular Formula
C13H14N4O4S
SMILES
CSC1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N
InChI
InChI=1S/C13H14N4O4S/c1-22-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9-,10-,13-/m1/s1
InChIKey
VLSQCPPPJFPEKB-QYVSTXNMSA-N
Compound name
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.07358 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08086 171.0
[M+Na]+ 345.06280 183.6
[M-H]- 321.06630 172.1
[M+NH4]+ 340.10740 182.5
[M+K]+ 361.03674 179.2
[M+H-H2O]+ 305.07084 158.2
[M+HCOO]- 367.07178 179.4
[M+CH3COO]- 381.08743 180.1
[M+Na-2H]- 343.04825 169.0
[M]+ 322.07303 170.2
[M]- 322.07413 170.2
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.