CID 476112

(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-[[(2s)-2-amino-3-tetrahydropyran-2-ylsulfanyl-propanoyl]amino]-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C18H25N7O6S
SMILES
C1CCOC(C1)SC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C18H25N7O6S/c19-8(5-32-9-3-1-2-4-30-9)16(27)24-10-12(26)17(31-13(10)18(28)29)25-7-23-11-14(20)21-6-22-15(11)25/h6-10,12-13,17,26H,1-5,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/t8-,9?,10+,12-,13+,17-/m1/s1
InChIKey
PVZZNMXNWONVHN-TUTFVQFUSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(oxan-2-ylsulfanyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.1587 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.16598 201.3
[M+Na]+ 490.14792 204.2
[M-H]- 466.15142 205.4
[M+NH4]+ 485.19252 203.5
[M+K]+ 506.12186 203.1
[M+H-H2O]+ 450.15596 193.8
[M+HCOO]- 512.15690 207.3
[M+CH3COO]- 526.17255 235.4
[M+Na-2H]- 488.13337 197.3
[M]+ 467.15815 200.2
[M]- 467.15925 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.