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2-[[4-[[5-[3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]

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摘 要: 2-[[4-[[5-[3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-,amino-4-oxo-1,6,7,,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid,Canonical SMILES: CCOC(=O)CCCCCN(C=C(C)CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC
[Synonyms]

[Structure]
 2-[[4-[[5-[3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]

[ Properties Computed from Structure]
Molecular Weight698.76654 [g/mol]
Molecular FormulaC33H46N8O9
XLogP-0.9
H-Bond Donor7
H-Bond Acceptor14
Rotatable Bond Count20
Tautomer Count27
Exact Mass698.338775
MonoIsotopic Mass698.338775
Topological Polar Surface Area245
Heavy Atom Count50
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[4-[[5-[3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-
amino-4-oxo-1,6,7,
8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
Canonical SMILES: CCOC(=O)CCCCCN(C=C(C)CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC
(CCC(=O)O)C(=O)O)C(=O)C
InChI: InChI=1/C33H46N8O9/c1-4-50-27(45)8-6-5-7-15-40(21(3)42)18-20(2)19-41-24
(17-36-29-28(41)31(47)39-33(34)38-29)16-35-23-11-9-22(10-12-23)30(46)37-
25(32(48)49)13-14-26(43)44/h9-12,18,24-25,35H,4-8,13-17,19H2,1-3H3,(H,
37,46)(H,43,44)(H,48,49)(H4,34,36,38,39,47)/f/h36-38,43,48H,34H2

 
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