CID 10220998

2,3-thietanedimethanol, 4-(6-amino-9h-purin-9-yl)-, (2s,3r,4r)-

Structural Information

Molecular Formula
C10H13N5O2S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](S3)CO)CO)N
InChI
InChI=1S/C10H13N5O2S/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1
InChIKey
KHTCKRUHKATUBQ-OXOINMOOSA-N
Compound name
[(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-(hydroxymethyl)thietan-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.079 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08628 155.7
[M+Na]+ 290.06822 164.2
[M-H]- 266.07172 155.7
[M+NH4]+ 285.11282 162.4
[M+K]+ 306.04216 162.3
[M+H-H2O]+ 250.07626 142.0
[M+HCOO]- 312.07720 167.5
[M+CH3COO]- 326.09285 165.4
[M+Na-2H]- 288.05367 156.7
[M]+ 267.07845 165.7
[M]- 267.07955 165.7
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

No patent data available for this compound.