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

0
Patents

383.18048 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18776 188.1
[M+Na]+ 406.16970 193.0
[M-H]- 382.17320 185.1
[M+NH4]+ 401.21430 192.1
[M+K]+ 422.14364 189.4
[M+H-H2O]+ 366.17774 178.8
[M+HCOO]- 428.17868 196.7
[M+CH3COO]- 442.19433 212.1
[M+Na-2H]- 404.15515 188.4
[M]+ 383.17993 187.6
[M]- 383.18103 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.