CID 512690

4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-2-(2-methoxy-acetylamino)-butyric acid ethyl ester

Structural Information

Molecular Formula
C20H29N5O7S
SMILES
CCOC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)NC(=O)COC
InChI
InChI=1S/C20H29N5O7S/c1-3-31-20(29)12(24-14(26)8-30-2)5-7-33-9-13-15(27)16(28)19(32-13)25-6-4-11-17(21)22-10-23-18(11)25/h4,6,10,12-13,15-16,19,27-28H,3,5,7-9H2,1-2H3,(H,24,26)(H2,21,22,23)/t12?,13-,15-,16-,19-/m1/s1
InChIKey
USPAUYWTLCHGHQ-XTMLTMLVSA-N
Compound name
ethyl 4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-2-[(2-methoxyacetyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.17877 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.18605 209.6
[M+Na]+ 506.16799 213.3
[M-H]- 482.17149 211.7
[M+NH4]+ 501.21259 214.8
[M+K]+ 522.14193 212.0
[M+H-H2O]+ 466.17603 202.3
[M+HCOO]- 528.17697 219.4
[M+CH3COO]- 542.19262 236.2
[M+Na-2H]- 504.15344 205.1
[M]+ 483.17822 216.9
[M]- 483.17932 216.9
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.