CID 504749

2-cyclopropyl-6-chloro-9-(.beta.-d-ribofuranosyl)purine

Structural Information

Molecular Formula
C13H15ClN4O4
SMILES
C1CC1C2=NC3=C(C(=N2)Cl)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C13H15ClN4O4/c14-10-7-12(17-11(16-10)5-1-2-5)18(4-15-7)13-9(21)8(20)6(3-19)22-13/h4-6,8-9,13,19-21H,1-3H2/t6-,8-,9-,13-/m1/s1
InChIKey
IOILJPNEPKHGPW-HTVVRFAVSA-N
Compound name
(2R,3R,4S,5R)-2-(6-chloro-2-cyclopropylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0782 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08548 175.5
[M+Na]+ 349.06742 188.3
[M-H]- 325.07092 179.5
[M+NH4]+ 344.11202 182.3
[M+K]+ 365.04136 181.1
[M+H-H2O]+ 309.07546 168.4
[M+HCOO]- 371.07640 185.4
[M+CH3COO]- 385.09205 185.3
[M+Na-2H]- 347.05287 174.3
[M]+ 326.07765 181.2
[M]- 326.07875 181.2
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.