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2D Structure
Also known as:
Molecular Formula
C12H17ClN4O3
Molecular Weight
300.74  g/mol
InChI Key
CMKFYLGNPVHLJV-RJUBDTSPSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-[[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
2.1.2 InChI
InChI=1S/C12H16N4O3.ClH/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);1H/t8-,9+;/m1./s1
2.1.3 InChI Key
CMKFYLGNPVHLJV-RJUBDTSPSA-N
2.1.4 Canonical SMILES
C1C(C(CN1CC2=CNC3=C2NC=NC3=O)O)CO.Cl
2.1.5 Isomeric SMILES
C1[C@@H]([C@H](CN1CC2=CNC3=C2NC=NC3=O)O)CO.Cl
2.2 Create Date
2012-02-15
3 Chemical and Physical Properties
Molecular Weight 300.74 g/mol
Molecular Formula C12H17ClN4O3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass300.0989181 g/mol
Monoisotopic Mass300.0989181 g/mol
Topological Polar Surface Area101 A^2
Heavy Atom Count20
Formal Charge0
Complexity389
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2