CID 135471398

(+/-)-trans-2-amino-9-((s)-2-hydroxymethyl-[1,3]dithiolan-4-yl)-1,9-dihydropurin-6-one

Structural Information

Molecular Formula
C9H11N5O2S2
SMILES
C1[C@H](S[C@@H](S1)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C9H11N5O2S2/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5+/m0/s1
InChIKey
NYHULSRXAJAMBG-CRCLSJGQSA-N
Compound name
2-amino-9-[(2R,4S)-2-(hydroxymethyl)-1,3-dithiolan-4-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.03543 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04271 156.2
[M+Na]+ 308.02465 168.6
[M-H]- 284.02815 157.5
[M+NH4]+ 303.06925 171.3
[M+K]+ 323.99859 162.3
[M+H-H2O]+ 268.03269 151.2
[M+HCOO]- 330.03363 165.4
[M+CH3COO]- 344.04928 167.3
[M+Na-2H]- 306.01010 155.2
[M]+ 285.03488 157.5
[M]- 285.03598 157.5
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.