CID 493444

2-(2-chloro-6-cycloheptylamino-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C17H24ClN5O4
SMILES
C1CCCC(CC1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H24ClN5O4/c18-17-21-14(20-9-5-3-1-2-4-6-9)11-15(22-17)23(8-19-11)16-13(26)12(25)10(7-24)27-16/h8-10,12-13,16,24-26H,1-7H2,(H,20,21,22)/t10-,12-,13-,16-/m1/s1
InChIKey
VHDVIVCGVBABKA-XNIJJKJLSA-N
Compound name
(2R,3R,4S,5R)-2-[2-chloro-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.15167 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15895 192.6
[M+Na]+ 420.14089 199.3
[M-H]- 396.14439 196.8
[M+NH4]+ 415.18549 199.9
[M+K]+ 436.11483 198.2
[M+H-H2O]+ 380.14893 181.0
[M+HCOO]- 442.14987 199.4
[M+CH3COO]- 456.16552 199.6
[M+Na-2H]- 418.12634 189.6
[M]+ 397.15112 188.7
[M]- 397.15222 188.7
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.