CID 5270727

(1s,2r,3s,5s)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)bicyclo[3.1.0]hexan-3-ol

Structural Information

Molecular Formula
C12H15N5O2
SMILES
C1[C@@H]2[C@]1(C[C@@H]([C@H]2CO)O)N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C12H15N5O2/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(3-18)8(19)2-12/h4-8,18-19H,1-3H2,(H2,13,14,15)/t6-,7-,8-,12-/m0/s1
InChIKey
OXVNWUDHLNBZRB-QZOVBDONSA-N
Compound name
(1S,3S,4R,5S)-1-(6-aminopurin-9-yl)-4-(hydroxymethyl)bicyclo[3.1.0]hexan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1226 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12988 164.5
[M+Na]+ 284.11182 177.7
[M-H]- 260.11532 167.0
[M+NH4]+ 279.15642 177.4
[M+K]+ 300.08576 170.5
[M+H-H2O]+ 244.11986 158.0
[M+HCOO]- 306.12080 181.6
[M+CH3COO]- 320.13645 175.3
[M+Na-2H]- 282.09727 168.0
[M]+ 261.12205 167.5
[M]- 261.12315 167.5
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.