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Chryscandin analog,AIDS008589,AIDS086883,AIDS-008589,AIDS-086883,3'

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摘 要:Chryscandin analog,AIDS008589,AIDS086883,AIDS-008589,AIDS-086883,3',5'-Dideoxy-5'-carboxy-(3'-(S-(2-methylpyridyl)-L-cysteinamido-N-yl)adenosine,5-(6-Aminopurin-9-yl)-3-[2-amino-3-(2-pyridylmethylthio)propanoylamino]-4-hydroxyoxolane-
[Synonyms]
Chryscandin analog
AIDS008589
AIDS086883
AIDS-008589
AIDS-086883
3',5'-Dideoxy-5'-carboxy-(3'-(S-(2-methylpyridyl)-L-cysteinamido-N-yl)adenosine
5-(6-Aminopurin-9-yl)-3-[2-amino-3-(2-pyridylmethylthio)propanoylamino]-4-hydroxyoxolane-2-carboxylic acid

[Structure]
Chryscandin analog,AIDS008589,AIDS086883,AIDS-008589,AIDS-086883,3'

[ Properties Computed from Structure]
Molecular Weight474.49358 [g/mol]
Molecular FormulaC19H22N8O5S
XLogP-0.7
H-Bond Donor5
H-Bond Acceptor12
Rotatable Bond Count8
Tautomer Count6
Exact Mass474.143387
MonoIsotopic Mass474.143387
Topological Polar Surface Area204
Heavy Atom Count33
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S,3S,4R,
5R)-5-(6-aminopurin-9-yl)-3-[[2-amino-3-(pyridin-2-ylmethylsulfanyl)
propanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Canonical SMILES: C1=CC=NC(=C1)CSCC(C(=O)NC2C(C(OC2C(=O)O)N3C=NC4=C3N=CN=C4N)O)N
Isomeric SMILES: C1=CC=NC(=C1)CSCC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C3N=
CN=C4N)O)N
InChI: InChI=1/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/f/h26,30H,21H2

 
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