CID 476152

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

Structural Information

Molecular Formula
C14H19N7O6S
SMILES
CS(=O)C[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/C14H19N7O6S/c1-28(26)2-5(15)12(23)20-6-8(22)13(27-9(6)14(24)25)21-4-19-7-10(16)17-3-18-11(7)21/h3-6,8-9,13,22H,2,15H2,1H3,(H,20,23)(H,24,25)(H2,16,17,18)/t5-,6+,8-,9+,13-,28?/m1/s1
InChIKey
MYUAFGVRTWUMDY-ILFXOSHXSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-methylsulfinylpropanoyl]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

413.11176 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11904 189.3
[M+Na]+ 436.10098 195.0
[M-H]- 412.10448 191.0
[M+NH4]+ 431.14558 195.4
[M+K]+ 452.07492 193.7
[M+H-H2O]+ 396.10902 182.3
[M+HCOO]- 458.10996 199.1
[M+CH3COO]- 472.12561 226.2
[M+Na-2H]- 434.08643 185.9
[M]+ 413.11121 191.0
[M]- 413.11231 191.0
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.