CID 495847

Chembl567801

Structural Information

Molecular Formula
C16H23N5O4S
SMILES
C1CCC(CC1)SC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI
InChI=1S/C16H23N5O4S/c17-13-10-14(20-16(19-13)26-8-4-2-1-3-5-8)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,1-6H2,(H2,17,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey
PDBXBADUAMLWQV-SDBHATRESA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-cyclohexylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.14706 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15434 185.2
[M+Na]+ 404.13628 192.6
[M-H]- 380.13978 188.1
[M+NH4]+ 399.18088 193.4
[M+K]+ 420.11022 188.0
[M+H-H2O]+ 364.14432 178.1
[M+HCOO]- 426.14526 192.1
[M+CH3COO]- 440.16091 192.9
[M+Na-2H]- 402.12173 181.0
[M]+ 381.14651 184.1
[M]- 381.14761 184.1
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.