CID 476121

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

Structural Information

Molecular Formula
C15H21N7O6S
SMILES
CS(=O)CC[C@@H](C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI
InChI=1S/C15H21N7O6S/c1-29(27)3-2-6(16)13(24)21-7-9(23)14(28-10(7)15(25)26)22-5-20-8-11(17)18-4-19-12(8)22/h4-7,9-10,14,23H,2-3,16H2,1H3,(H,21,24)(H,25,26)(H2,17,18,19)/t6-,7-,9+,10-,14+,29?/m0/s1
InChIKey
WHBPWTAGJWOWLK-ITBVRSNDSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-4-methylsulfinylbutanoyl]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

427.1274 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.13468 193.2
[M+Na]+ 450.11662 198.5
[M-H]- 426.12012 194.8
[M+NH4]+ 445.16122 198.8
[M+K]+ 466.09056 197.0
[M+H-H2O]+ 410.12466 186.1
[M+HCOO]- 472.12560 202.8
[M+CH3COO]- 486.14125 229.0
[M+Na-2H]- 448.10207 189.5
[M]+ 427.12685 195.3
[M]- 427.12795 195.3
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.