CID 25200430

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-{2-methyl-4-[(9h-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

Structural Information

Molecular Formula
C16H25N5O6
SMILES
CC(CCNC1=NC=NC2=C1NC=N2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16+/m1/s1
InChIKey
QRZHDHJUYBONQQ-CLORPHGJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

19
Patents

383.18048 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.187756 188.1
[M+Na]+ 406.169698 193.0
[M-H]- 382.173204 185.1
[M+NH4]+ 401.214303 192.1
[M+K]+ 422.143638 189.4
[M+H-H2O]+ 366.177740 178.8
[M+HCOO]- 428.178681 196.7
[M+CH3COO]- 442.194331 212.1
[M+Na-2H]- 404.155146 188.4
[M]+ 383.17993142 187.6
[M]- 383.18102858 187.6
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.