CID 476157

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

Structural Information

Molecular Formula
C22H29N8O7PS
SMILES
C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCCP(=O)(O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C22H29N8O7PS/c23-13(9-39-8-12-4-2-1-3-5-12)20(32)29-14-16(31)22(30-11-28-15-18(24)26-10-27-19(15)30)37-17(14)21(33)25-6-7-38(34,35)36/h1-5,10-11,13-14,16-17,22,31H,6-9,23H2,(H,25,33)(H,29,32)(H2,24,26,27)(H2,34,35,36)/t13-,14+,16-,17+,22-/m1/s1
InChIKey
VSZJMFUHYZLHII-JCKFLEJQSA-N
Compound name
2-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.16174 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.16902 231.1
[M+Na]+ 603.15096 237.5
[M-H]- 579.15446 226.3
[M+NH4]+ 598.19556 233.1
[M+K]+ 619.12490 235.7
[M+H-H2O]+ 563.15900 213.8
[M+HCOO]- 625.15994 234.6
[M+CH3COO]- 639.17559 257.0
[M+Na-2H]- 601.13641 237.7
[M]+ 580.16119 252.5
[M]- 580.16229 252.5
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.