CID 456551

3',5'-dideoxy-3'-(s-benzyl-l-cysteinamido-n-yl)- 5'-(1-phosphonoethylamino)adenosine

Structural Information

Molecular Formula
C22H29N8O7PS
SMILES
CC(NC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)NC(=O)C(CSCC4=CC=CC=C4)N)P(=O)(O)O
InChI
InChI=1S/C22H29N8O7PS/c1-11(38(34,35)36)28-21(33)17-14(29-20(32)13(23)8-39-7-12-5-3-2-4-6-12)16(31)22(37-17)30-10-27-15-18(24)25-9-26-19(15)30/h2-6,9-11,13-14,16-17,22,31H,7-8,23H2,1H3,(H,28,33)(H,29,32)(H2,24,25,26)(H2,34,35,36)/t11?,13?,14-,16+,17-,22+/m0/s1
InChIKey
AMCPIMAOGLMJGR-OVRVVKSGSA-N
Compound name
1-[[(2S,3S,4R,5R)-3-[(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

2
References

0
Patents

580.16174 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.16902 230.4
[M+Na]+ 603.15096 236.8
[M-H]- 579.15446 226.5
[M+NH4]+ 598.19556 232.7
[M+K]+ 619.12490 234.7
[M+H-H2O]+ 563.15900 213.0
[M+HCOO]- 625.15994 234.2
[M+CH3COO]- 639.17559 257.9
[M+Na-2H]- 601.13641 238.1
[M]+ 580.16119 254.3
[M]- 580.16229 254.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.