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2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-e]pyrimidin-

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摘 要: 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-e]pyrimidin-4-yl]amino]acetic acid,Canonical SMILES: CC1CCC2=C(C1)SC3=NC=NC(=C23)NCC(=O)O,Isomeric SMILES: C[C@H]1CCC2=C(C1)SC3=NC=NC(=C23)NCC(=O)O,InChI: InChI=1/C13H15N3O2S/c1-7-2-3-8-9(4-7)
[Synonyms]

[Structure]
 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,,2-e]pyrimidin-

[ Properties Computed from Structure]
Molecular Weight277.3421 [g/mol]
Molecular FormulaC13H15N3O2S
XLogP-0.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count3
Tautomer Count4
Exact Mass277.088497
MonoIsotopic Mass277.088497
Topological Polar Surface Area75.1
Heavy Atom Count19
Formal Charge0
Complexity355
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: 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[3,
2-e]pyrimidin-4-yl]amino]acetic acid
Canonical SMILES: CC1CCC2=C(C1)SC3=NC=NC(=C23)NCC(=O)O
Isomeric SMILES: C[C@H]1CCC2=C(C1)SC3=NC=NC(=C23)NCC(=O)O
InChI: InChI=1/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-13-11(8)12(15-6-16-13)14-5-10
(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,14,15,16)/t7-/m0/s1/f/h14,17H

 
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