CID 476150

(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(thiazolidine-4-carbonylamino)tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C14H17N7O5S
SMILES
C1C(NCS1)C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O
InChI
InChI=1S/C14H17N7O5S/c15-10-7-11(17-2-16-10)21(3-18-7)13-8(22)6(9(26-13)14(24)25)20-12(23)5-1-27-4-19-5/h2-3,5-6,8-9,13,19,22H,1,4H2,(H,20,23)(H,24,25)(H2,15,16,17)/t5?,6-,8+,9-,13+/m0/s1
InChIKey
KPDULIYVOMHAEV-QZMIZNFBSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(1,3-thiazolidine-4-carbonylamino)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.1012 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10848 182.8
[M+Na]+ 418.09042 189.4
[M-H]- 394.09392 186.3
[M+NH4]+ 413.13502 190.3
[M+K]+ 434.06436 187.0
[M+H-H2O]+ 378.09846 176.8
[M+HCOO]- 440.09940 191.3
[M+CH3COO]- 454.11505 190.5
[M+Na-2H]- 416.07587 178.2
[M]+ 395.10065 182.0
[M]- 395.10175 182.0
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.