CID 5273511

9-(3,4-dihydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-9h-purine-6-carbothioic acid amide

Structural Information

Molecular Formula
C12H15N5O4S
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)C(=S)N)CO)O)O
InChI
InChI=1S/C12H15N5O4S/c1-12(20)8(19)5(2-18)21-11(12)17-4-16-7-6(9(13)22)14-3-15-10(7)17/h3-5,8,11,18-20H,2H2,1H3,(H2,13,22)/t5-,8-,11-,12-/m1/s1
InChIKey
CAXKIEXFZQJUJC-IRTQWQCRSA-N
Compound name
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purine-6-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.08447 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09175 169.8
[M+Na]+ 348.07369 180.6
[M-H]- 324.07719 170.8
[M+NH4]+ 343.11829 182.6
[M+K]+ 364.04763 176.9
[M+H-H2O]+ 308.08173 164.4
[M+HCOO]- 370.08267 179.9
[M+CH3COO]- 384.09832 179.9
[M+Na-2H]- 346.05914 169.2
[M]+ 325.08392 172.5
[M]- 325.08502 172.5
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.