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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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1 USDMF

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Chemistry

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Also known as:

Molecular Formula

C₁₂H₁₇ClN₄O₃

Molecular Weight

300.74 g/mol

InChI Key

CMKFYLGNPVHLJV-RJUBDTSPSA-N

1 2D Structure

Ulodesine Hydrochloride

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 Formula	C₁₂H₁₇ClN₄O₃
Molecular Weight	300.74 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	300.0989181 g/mol
Monoisotopic Mass	300.0989181 g/mol
Topological Polar Surface Area	101 A^2
Heavy Atom Count	20
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2