CID 476120

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(1-phenylethylsulfanyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C21H25N7O5S
SMILES
CC(C1=CC=CC=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/C21H25N7O5S/c1-10(11-5-3-2-4-6-11)34-7-12(22)19(30)27-13-15(29)20(33-16(13)21(31)32)28-9-26-14-17(23)24-8-25-18(14)28/h2-6,8-10,12-13,15-16,20,29H,7,22H2,1H3,(H,27,30)(H,31,32)(H2,23,24,25)/t10?,12-,13+,15-,16+,20-/m1/s1
InChIKey
CIENPNREWCSWRM-UMDUZDHUSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(1-phenylethylsulfanyl)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

487.1638 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.17108 207.6
[M+Na]+ 510.15302 211.6
[M-H]- 486.15652 212.1
[M+NH4]+ 505.19762 210.5
[M+K]+ 526.12696 208.9
[M+H-H2O]+ 470.16106 199.6
[M+HCOO]- 532.16200 216.5
[M+CH3COO]- 546.17765 240.6
[M+Na-2H]- 508.13847 203.7
[M]+ 487.16325 209.0
[M]- 487.16435 209.0
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.