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ZINC00053379 (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,,4-dihydrox

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摘 要:ZINC00053379 (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,,4-dihydroxyoxolane-2-carboxamide,Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O,Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@@H]([C@H](O1)N2C=NC3=C2N=CN=C3N)O)O,InChI: InChI=1/C12H1
[Synonyms]
ZINC00053379
[Structure]
ZINC00053379 (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,,4-dihydrox

[ Properties Computed from Structure]
Molecular Weight308.29324 [g/mol]
Molecular FormulaC12H16N6O4
XLogP-1
H-Bond Donor4
H-Bond Acceptor9
Rotatable Bond Count3
Tautomer Count6
Exact Mass308.123303
MonoIsotopic Mass308.123303
Topological Polar Surface Area148
Heavy Atom Count22
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-N-ethyl-3,
4-dihydroxyoxolane-2-carboxamide
Canonical SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
Isomeric SMILES: CCNC(=O)[C@@H]1[C@H]([C@@H]([C@H](O1)N2C=NC3=C2N=CN=C3N)O)O
InChI: InChI=1/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-
3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,
8-,12-/m0/s1/f/h14H,13H2

 
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