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Queuine hydrochloride

CAT: 0024-sc-394021CSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-394021CSize:100 mg
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CAS Number
85549-16-2

Chemical Information

Queuine

Queuine is a pyrrolopyrimidine. It has a role as an Escherichia coli metabolite. It is a conjugate base of a queuine(1+).

CAS Number85549-16-2
PubChem CID135398670
IUPAC Name2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Molecular FormulaC12H15N5O3
Molecular Weight277.28
XLogP-2.4
Topological Polar Surface Area136
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity466
SMILES
C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O
InChI
InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1
InChIKey
WYROLENTHWJFLR-ACLDMZEESA-N
Chemical Structure
2D Structure
2D structure of Queuine
CAS: 85549-16-2
CID: 135398670
Formula: C12H15N5O3
MW: 277.28
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight277.28
XLogP3-2.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass277.11748936
Monoisotopic Mass277.11748936
Topological Polar Surface Area136 Ų
Heavy Atom Count20
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes