CID 456540

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

Structural Information

Molecular Formula
C19H22N8O5S
SMILES
C1=CC=NC(=C1)CSCC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C19H22N8O5S/c20-10(6-33-5-9-3-1-2-4-22-9)17(29)26-11-13(28)18(32-14(11)19(30)31)27-8-25-12-15(21)23-7-24-16(12)27/h1-4,7-8,10-11,13-14,18,28H,5-6,20H2,(H,26,29)(H,30,31)(H2,21,23,24)/t10?,11-,13+,14-,18+/m0/s1
InChIKey
PYRCWGCNPUUKHH-KOFNTXMLSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[2-amino-3-(pyridin-2-ylmethylsulfanyl)propanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.1434 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15068 201.8
[M+Na]+ 497.13262 207.2
[M-H]- 473.13612 205.6
[M+NH4]+ 492.17722 204.1
[M+K]+ 513.10656 203.7
[M+H-H2O]+ 457.14066 193.5
[M+HCOO]- 519.14160 211.2
[M+CH3COO]- 533.15725 207.8
[M+Na-2H]- 495.11807 199.7
[M]+ 474.14285 203.5
[M]- 474.14395 203.5
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.