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ZINC01774608,,, :Molecular Weight403.6045 [g/mol]Molecular FormulaC2

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摘 要:ZINC01774608,,, :Molecular Weight403.6045 [g/mol]Molecular FormulaC22H35N4OS+H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass403.253157MonoIsotopic Mass403.253157Topological Polar Surface Area51.5Heavy Atom Count28Formal
[Synonyms]
ZINC01774608


Properties Computed from Structure:Molecular Weight403.6045 [g/mol]Molecular FormulaC22H35N4OS+H-Bond Donor2H-Bond Acceptor4Rotatable Bond Count7Tautomer Count4Exact Mass403.253157MonoIsotopic Mass403.253157Topological Polar Surface Area51.5Heavy Atom Count28Formal Charge1Complexity499Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (6S)-6-(2-methylbutan-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,
8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-amine
Canonical SMILES: CCC(C)(C)C1CCC2=C(C1)C3=C(N=CN=C3S2)NCCC[NH+]4CCOCC4
Isomeric SMILES: CCC(C)(C)[C@H]1CCC2=C(C1)C3=C(N=CN=C3S2)NCCC[NH+]4CCOCC4
InChI: InChI=1/C22H34N4OS/c1-4-22(2,
3)16-6-7-18-17(14-16)19-20(24-15-25-21(19)28-18)23-8-5-9-26-10-12-27-13-
11-26/h15-16H,4-14H2,1-3H3,(H,23,24,25)/p+1/t16-/m0/s1/fC22H35N4OS/h23,
26H/q+1


Compound Info:CID: 1565953  Create Date: 2005-07-12Parent CID: 1565954
Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 255 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 36202558 - External ID: 1275579
   ZINC ( 1 )
SID: 1938521 - External ID: ZINC01774608

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 1938521 - External ID: ZINC01774608

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1565953Molecular Weight403.6045 [g/mol]Molecular FormulaC22H35N4OS+H-Bond Donor2H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC01774608,,,   :Molecular Weight403.6045 [g/mol]Molecular FormulaC2

[ Properties Computed from Structure]
Molecular Weight403.6045 [g/mol]
Molecular FormulaC22H35N4OS+
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass403.253157
MonoIsotopic Mass403.253157
Topological Polar Surface Area51.5
Heavy Atom Count28
Formal Charge1
Complexity499
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: (6S)-6-(2-methylbutan-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)-5,6,7,
8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-amine
Canonical SMILES: CCC(C)(C)C1CCC2=C(C1)C3=C(N=CN=C3S2)NCCC[NH+]4CCOCC4
Isomeric SMILES: CCC(C)(C)[C@H]1CCC2=C(C1)C3=C(N=CN=C3S2)NCCC[NH+]4CCOCC4
InChI: InChI=1/C22H34N4OS/c1-4-22(2,
3)16-6-7-18-17(14-16)19-20(24-15-25-21(19)28-18)23-8-5-9-26-10-12-27-13-
11-26/h15-16H,4-14H2,1-3H3,(H,23,24,25)/p+1/t16-/m0/s1/fC22H35N4OS/h23,
26H/q+1

 
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