CID 28522911
PubChem CID
28522911
Structure
Molecular Formula
Status
Non-live
Molecular Weight
377.4 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(2S)-2-(6-cyclohexyloxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
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-/m0/s1
QTGADWXWTPMFAJ-LBPRGKRZSA-M
CC[C@@H](C(=O)[O-])N1C=NC2=C(C1=O)C(=C(S2)C(=O)OC3CCCCC3)C
C18H21N2O5S-
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS