CID 476160

2-amino-5-({3-[2-amino-3-(phenylmethylthio)propanoylamino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl}carbonylamino)pentanoic acid

Structural Information

Molecular Formula
C25H33N9O6S
SMILES
C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NCCCC(C(=O)O)N)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C25H33N9O6S/c26-14(25(38)39)7-4-8-29-23(37)19-16(33-22(36)15(27)10-41-9-13-5-2-1-3-6-13)18(35)24(40-19)34-12-32-17-20(28)30-11-31-21(17)34/h1-3,5-6,11-12,14-16,18-19,24,35H,4,7-10,26-27H2,(H,29,37)(H,33,36)(H,38,39)(H2,28,30,31)/t14?,15-,16+,18-,19+,24-/m1/s1
InChIKey
XTKSAWGGFFJEBA-NNGAMNCFSA-N
Compound name
2-amino-5-[[(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.2275 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23478 239.6
[M+Na]+ 610.21672 244.5
[M-H]- 586.22022 234.9
[M+NH4]+ 605.26132 241.8
[M+K]+ 626.19066 244.5
[M+H-H2O]+ 570.22476 221.8
[M+HCOO]- 632.22570 243.0
[M+CH3COO]- 646.24135 264.8
[M+Na-2H]- 608.20217 252.5
[M]+ 587.22695 270.6
[M]- 587.22805 270.6
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.