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ASN 03432954 ethyl,4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]su

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摘 要:ASN 03432954 ethyl,4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-,carboxylate,Canonical SMILES: CCOC(=O)C1=CN=C(N=C1N)SCC(=O)N2CCN(CC2)C,InChI: InChI=1/C14H21N5O3S/c1-3-22-13(21)10-8-16-14(17-12(10)15)23-9-11(20)19-,6-4-18(2)5
[Synonyms]
ASN 03432954
[Structure]
ASN 03432954 ethyl,4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]su

[ Properties Computed from Structure]
Molecular Weight339.41324 [g/mol]
Molecular FormulaC14H21N5O3S
XLogP0
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count4
Exact Mass339.13651
MonoIsotopic Mass339.13651
Topological Polar Surface Area102
Heavy Atom Count23
Formal Charge0
Complexity417
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-
carboxylate
Canonical SMILES: CCOC(=O)C1=CN=C(N=C1N)SCC(=O)N2CCN(CC2)C
InChI: InChI=1/C14H21N5O3S/c1-3-22-13(21)10-8-16-14(17-12(10)15)23-9-11(20)19-
6-4-18(2)5-7-19/h8H,3-7,9H2,1-2H3,(H2,15,16,17)/f/h15H2

 
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