当前位置: 首页 » 资料 » 化学物质数据库 » ZINC00921176 ethyl,3-[(2R)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]-5-

ZINC00921176 ethyl,3-[(2R)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]-5-

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摘 要:ZINC00921176 ethyl,3-[(2R)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]-5-methyl-4-oxothieno[5,,4-d]pyrimidine-6-carboxylate,Canonical SMILES: CCC(C)OC(=O)C(C)N1C=NC2=C(C1=O)C(=C(S2)C(=O)OCC)C,Isomeric SMILES: CC[C@@H](C)OC(=O)[C@@H](C)N1C=NC2=C(C1=O)C(=
[Synonyms]
ZINC00921176
[Structure]
ZINC00921176 ethyl,3-[(2R)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]-5-

[ Properties Computed from Structure]
Molecular Weight366.43198 [g/mol]
Molecular FormulaC17H22N2O5S
XLogP1.8
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass366.124943
MonoIsotopic Mass366.124943
Topological Polar Surface Area85.3
Heavy Atom Count25
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
3-[(2R)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]-5-methyl-4-oxothieno[5,
4-d]pyrimidine-6-carboxylate
Canonical SMILES: CCC(C)OC(=O)C(C)N1C=NC2=C(C1=O)C(=C(S2)C(=O)OCC)C
Isomeric SMILES: CC[C@@H](C)OC(=O)[C@@H](C)N1C=NC2=C(C1=O)C(=C(S2)C(=O)OCC)C
InChI: InChI=1/C17H22N2O5S/c1-6-9(3)24-16(21)11(5)19-8-18-14-12(15(19)20)10(4)
13(25-14)17(22)23-7-2/h8-9,11H,6-7H2,1-5H3/t9-,11-/m1/s1

 
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