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ZINC02214187,,, :Molecular Weight381.4515 [g/mol]Molecular FormulaC2

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摘 要:ZINC02214187,,, :Molecular Weight381.4515 [g/mol]Molecular FormulaC20H25N6O2+H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count4Tautomer Count8Exact Mass381.203899MonoIsotopic Mass381.203899Topological Polar Surface Area82.9Heavy Atom Count28Formal
[Synonyms]
ZINC02214187


Properties Computed from Structure:Molecular Weight381.4515 [g/mol]Molecular FormulaC20H25N6O2+H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count4Tautomer Count8Exact Mass381.203899MonoIsotopic Mass381.203899Topological Polar Surface Area82.9Heavy Atom Count28Formal Charge1Complexity563Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3S)-1-[(4,
6-dimethylpyrimidin-2-yl)amino]-3-(4-phenylpiperazin-1-ium-1-yl)
pyrrolidine-2,5-dione
Canonical SMILES: CC1=CC(=NC(=N1)NN2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4)C
Isomeric SMILES: CC1=CC(=NC(=N1)NN2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4)C
InChI: InChI=1/C20H24N6O2/c1-14-12-15(2)22-20(21-14)23-26-18(27)13-17(19(26)28)
25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,21,22,
23)/p+1/t17-/m0/s1/fC20H25N6O2/h23,25H/q+1


Compound Info:CID: 1847035  Create Date: 2005-07-13Parent CID: 1847036
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 25 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32974501 - External ID: 1434862
   ZINC ( 1 )
SID: 2244949 - External ID: ZINC02214187

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2244949 - External ID: ZINC02214187

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1847035Molecular Weight381.4515 [g/mol]Molecular FormulaC20H25N6O2+H-Bond Donor2H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02214187,,,   :Molecular Weight381.4515 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight381.4515 [g/mol]
Molecular FormulaC20H25N6O2+
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count8
Exact Mass381.203899
MonoIsotopic Mass381.203899
Topological Polar Surface Area82.9
Heavy Atom Count28
Formal Charge1
Complexity563
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3S)-1-[(4,
6-dimethylpyrimidin-2-yl)amino]-3-(4-phenylpiperazin-1-ium-1-yl)
pyrrolidine-2,5-dione
Canonical SMILES: CC1=CC(=NC(=N1)NN2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4)C
Isomeric SMILES: CC1=CC(=NC(=N1)NN2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4)C
InChI: InChI=1/C20H24N6O2/c1-14-12-15(2)22-20(21-14)23-26-18(27)13-17(19(26)28)
25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,21,22,
23)/p+1/t17-/m0/s1/fC20H25N6O2/h23,25H/q+1

 
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