CID 6474192

Schembl10675094

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2NC(=NC3=S)N)O)O)CO
InChI
InChI=1S/C11H15N5O3S/c12-11-14-9-6(10(20)15-11)13-3-16(9)5-1-4(2-17)7(18)8(5)19/h3-5,7-8,17-19H,1-2H2,(H3,12,14,15,20)/t4-,5-,7-,8+/m1/s1
InChIKey
XPULRKNZIDAAQY-APOSLCTFSA-N
Compound name
2-amino-9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

297.08957 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09685 165.4
[M+Na]+ 320.07879 176.5
[M-H]- 296.08229 164.6
[M+NH4]+ 315.12339 178.4
[M+K]+ 336.05273 169.8
[M+H-H2O]+ 280.08683 159.6
[M+HCOO]- 342.08777 175.9
[M+CH3COO]- 356.10342 175.1
[M+Na-2H]- 318.06424 162.8
[M]+ 297.08902 164.6
[M]- 297.09012 164.6
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

patents stripe