CID 476156

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-benzylsulfanyl-propanoyl]amino]-5-(6-aminopurin-9-yl)-n-(2-diethoxyphosphorylethyl)-4-hydroxy-tetrahydrofuran-2-carboxamide

Structural Information

Molecular Formula
C26H37N8O7PS
SMILES
CCOP(=O)(CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)NC(=O)[C@@H](CSCC4=CC=CC=C4)N)OCC
InChI
InChI=1S/C26H37N8O7PS/c1-3-39-42(38,40-4-2)11-10-29-25(37)21-18(33-24(36)17(27)13-43-12-16-8-6-5-7-9-16)20(35)26(41-21)34-15-32-19-22(28)30-14-31-23(19)34/h5-9,14-15,17-18,20-21,26,35H,3-4,10-13,27H2,1-2H3,(H,29,37)(H,33,36)(H2,28,30,31)/t17-,18+,20-,21+,26-/m1/s1
InChIKey
XMGVOZCZDBAHKX-SMKXMBCUSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-N-(2-diethoxyphosphorylethyl)-4-hydroxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.22437 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.23165 243.6
[M+Na]+ 659.21359 250.4
[M-H]- 635.21709 239.3
[M+NH4]+ 654.25819 245.7
[M+K]+ 675.18753 246.7
[M+H-H2O]+ 619.22163 223.1
[M+HCOO]- 681.22257 247.0
[M+CH3COO]- 695.23822 271.0
[M+Na-2H]- 657.19904 250.5
[M]+ 636.22382 265.6
[M]- 636.22492 265.6
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.