CID 5278282

7h-pyrrolo[2,3-d]-1,2,3-triazine-5-carbothioic acid, 4-amino-7-b-d-ribofuranosyl-

Structural Information

Molecular Formula
C11H13N5O5S
SMILES
C1=C(C2=C(N=NN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)S
InChI
InChI=1S/C11H13N5O5S/c12-8-5-3(11(20)22)1-16(9(5)14-15-13-8)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,10,17-19H,2H2,(H,20,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
InChIKey
ZEFLKPPTYVPULT-KQYNXXCUSA-N
Compound name
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]triazine-5-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.06375 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07103 170.7
[M+Na]+ 350.05297 181.4
[M-H]- 326.05647 172.0
[M+NH4]+ 345.09757 181.5
[M+K]+ 366.02691 178.1
[M+H-H2O]+ 310.06101 164.9
[M+HCOO]- 372.06195 181.2
[M+CH3COO]- 386.07760 180.7
[M+Na-2H]- 348.03842 168.4
[M]+ 327.06320 174.2
[M]- 327.06430 174.2
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.