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CID 28522916

PubChem CID
28522916
Structure
CID 28522916_small.png
Molecular Formula
Status
Non-live
Molecular Weight
377.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28522916.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(6-cyclohexyloxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate

2.1.2 InChI

InChI=1S/C18H22N2O5S/c1-3-12(17(22)23)20-9-19-15-13(16(20)21)10(2)14(26-15)18(24)25-11-7-5-4-6-8-11/h9,11-12H,3-8H2,1-2H3,(H,22,23)/p-1/t12-/m1/s1

2.1.3 InChIKey

QTGADWXWTPMFAJ-GFCCVEGCSA-M

2.1.4 SMILES

CC[C@H](C(=O)[O-])N1C=NC2=C(C1=O)C(=C(S2)C(=O)OC3CCCCC3)C

2.2 Molecular Formula

C18H21N2O5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
377.4 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
377.11711795 g/mol
Property Name
Monoisotopic Mass
Property Value
377.11711795 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
599
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS