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CID 18358844

PubChem CID
18358844
Structure
CID 18358844_small.png
Molecular Formula
Status
Non-live
Molecular Weight
434.4 g/mol
Dates
  • Create:
    2007-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 18358844.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione;2,3,4,5-tetrahydroxypentanal

2.1.2 InChI

InChI=1S/C12H16N2O6.C5H10O5/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11;6-1-3(8)5(10)4(9)2-7/h2,4,7-9,11,15-17H,1,3,5H2,(H,13,18,19);1,3-5,7-10H,2H2

2.1.3 InChIKey

SAHFBDJMTXPARS-UHFFFAOYSA-N

2.1.4 SMILES

C=CCC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O.C(C(C(C(C=O)O)O)O)O

2.2 Molecular Formula

C17H26N2O11

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
434.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
8
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
434.15365965 g/mol
Property Name
Monoisotopic Mass
Property Value
434.15365965 g/mol
Property Name
Topological Polar Surface Area
Property Value
217 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
567
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
7
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS