An official website of the United States government

CID 44777141

PubChem CID
44777141
Structure
CID 44777141_small.png
Molecular Formula
Status
Non-live
Molecular Weight
482.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44777141.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aR,4R,6S,6aS)-N-ethyl-2,2-dimethyl-4-[6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

2.1.2 InChI

InChI=1S/C21H22N8O4S/c1-4-22-17(30)14-13-15(33-21(2,3)32-13)19(31-14)29-10-25-12-16(29)23-9-24-18(12)34-20-27-26-11-7-5-6-8-28(11)20/h5-10,13-15,19H,4H2,1-3H3,(H,22,30)/t13-,14+,15-,19-/m1/s1

2.1.3 InChIKey

CEFTYLSBPRVXCD-NXEZDXNNSA-N

2.1.4 SMILES

CCNC(=O)[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C3N=CN=C4SC5=NN=C6N5C=CC=C6)OC(O2)(C)C

2.2 Molecular Formula

C21H22N8O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
482.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
482.14847239 g/mol
Property Name
Monoisotopic Mass
Property Value
482.14847239 g/mol
Property Name
Topological Polar Surface Area
Property Value
156 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
779
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
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