CID 3001761

4,6-diamino-7-ribosylpyrrolo[2,3-d]-pyrimidine-5-thiocarboxamide

Structural Information

Molecular Formula
C12H16N6O4S
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=S)N)N
InChI
InChI=1S/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6-,7-,12-/m1/s1
InChIKey
HPCAEYRDTFITHI-OHOOMVFDSA-N
Compound name
4,6-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.09537 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10265 175.0
[M+Na]+ 363.08459 184.3
[M-H]- 339.08809 176.6
[M+NH4]+ 358.12919 185.6
[M+K]+ 379.05853 179.9
[M+H-H2O]+ 323.09263 169.0
[M+HCOO]- 385.09357 186.8
[M+CH3COO]- 399.10922 184.1
[M+Na-2H]- 361.07004 171.7
[M]+ 340.09482 174.3
[M]- 340.09592 174.3
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.