CID 476153

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

Structural Information

Molecular Formula
C14H19N7O7S
SMILES
CS(=O)(=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/C14H19N7O7S/c1-29(26,27)2-5(15)12(23)20-6-8(22)13(28-9(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-/m1/s1
InChIKey
CIIVVNZZNBDZRT-BAOKMBCDSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-methylsulfonylpropanoyl]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

429.10666 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11394 192.4
[M+Na]+ 452.09588 198.3
[M-H]- 428.09938 194.3
[M+NH4]+ 447.14048 197.7
[M+K]+ 468.06982 197.3
[M+H-H2O]+ 412.10392 186.1
[M+HCOO]- 474.10486 201.9
[M+CH3COO]- 488.12051 227.6
[M+Na-2H]- 450.08133 191.8
[M]+ 429.10611 194.7
[M]- 429.10721 194.7
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.