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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.