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CID 67554039

PubChem CID
67554039
Structure
CID 67554039_small.png
Molecular Formula
Status
Non-live
Molecular Weight
629.5 g/mol
Dates
  • Create:
    2012-11-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 67554039.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;phosphoric acid;heptahydrate

2.1.2 InChI

InChI=1S/C20H27N3O6.H3O4P.7H2O/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14;1-5(2,3)4;;;;;;;/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27);(H3,1,2,3,4);7*1H2

2.1.3 InChIKey

KZOHSWQDUVCBJC-UHFFFAOYSA-N

2.1.4 SMILES

CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N.O.O.O.O.O.O.O.OP(=O)(O)O

2.2 Molecular Formula

C20H44N3O17P

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
629.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
12
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
629.24083394 g/mol
Property Name
Monoisotopic Mass
Property Value
629.24083394 g/mol
Property Name
Topological Polar Surface Area
Property Value
213 A^2
Property Name
Heavy Atom Count
Property Value
41
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
669
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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
9
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS