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enocitabine ,Sunrabin,sunrabim ,behenoyl ara-C ,Sunrabin (TN),Enocitab

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摘 要:enocitabine ,Sunrabin,sunrabim ,behenoyl ara-C ,Sunrabin (TN),Enocitabine (JAN),BHAC,Enocitabine [INN:JAN],Enocitabinum [INN-Latin],N(4)-behenoyl ara-C , N-[1-[(2R,3S,4S,5R)-3,,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl],docosanami
[Synonyms]
enocitabine
Sunrabin
sunrabim
behenoyl ara-C
Sunrabin (TN)
Enocitabine (JAN)
BHAC
Enocitabine [INN:JAN]
Enocitabinum [INN-Latin]
N(4)-behenoyl ara-C

[Structure]
enocitabine ,Sunrabin,sunrabim ,behenoyl ara-C ,Sunrabin (TN),Enocitab

[ Properties Computed from Structure]
Molecular Weight565.7849 [g/mol]
Molecular FormulaC31H55N3O6
XLogP6.3
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count23
Tautomer Count4
Exact Mass565.409087
MonoIsotopic Mass565.409087
Topological Polar Surface Area132
Heavy Atom Count40
Formal Charge0
Complexity774
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: N-[1-[(2R,3S,4S,5R)-3,
4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]
docosanamide
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O
Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)
CO)O)O
InChI: InChI=1/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-
21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-
23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,
30-/m1/s1/f/h32H

 
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