An official website of the United States government

CID 11673379

PubChem CID
11673379
Structure
CID 11673379_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
264.28 g/mol
Dates
  • Create:
    2006-10-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 11673379.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[[(3S,4S)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m0/s1

2.1.3 InChIKey

AFNHHLILYQEHKK-DTWKUNHWSA-N

2.1.4 SMILES

C1[C@H]([C@@H](CN1CC2=CNC3=C2NC=NC3=O)O)CO

2.2 Molecular Formula

C12H16N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.28 g/mol
Property Name
XLogP3-AA
Property Value
-1.1
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
264.12224039 g/mol
Property Name
Monoisotopic Mass
Property Value
264.12224039 g/mol
Property Name
Topological Polar Surface Area
Property Value
101 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
389
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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