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Preq1-Dihydrochloride

CAT: 0127-BUP03953Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-BUP03953Size:1 Each
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CAS Number
86694-45-3
Synonyms
Pre-queuosine1 Dihydrochloride
Purity
=95%
Smiles
Cl.Cl.NCc1c[nH]c2nc(N)[nH]c(=O)c12

Chemical Information

preQ1 Dihydrochloride
CAS Number86694-45-3
PubChem CID136229764
IUPAC Name2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dihydrochloride
Molecular FormulaC7H11Cl2N5O
Molecular Weight252.10
Topological Polar Surface Area109
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity264
SMILES
C1=C(C2=C(N1)N=C(NC2=O)N)CN.Cl.Cl
InChI
InChI=1S/C7H9N5O.2ClH/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5;;/h2H,1,8H2,(H4,9,10,11,12,13);2*1H
InChIKey
WUMBRQKOLVTYTB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of preQ1 Dihydrochloride
CAS: 86694-45-3
CID: 136229764
Formula: C7H11Cl2N5O
MW: 252.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.10
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass251.0340654
Monoisotopic Mass251.0340654
Topological Polar Surface Area109 Ų
Heavy Atom Count15
Formal Charge0
Complexity264
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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