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T6A

CAT: 0127-BUP17893-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17893-01Size:5 mg
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CAS Number
24719-82-2
Synonyms
N- (6-Nebularinylcarbamoyl) threonine , t 6 A , t-6-A , t (6) A , N6-Threonylcarbamoyladenosine
Purity
=98%
Smiles
N(C(N[C@@H]([C@@H](C)O)C(O)=O)=O)C1=C2C(N(C=N2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=NC=N1

Chemical Information

N6-Threonylcarbamoyladenosine

N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonine is an N-(adenosin-N6-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It is functionally related to an adenosine. It is a conjugate acid of a N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate.

CAS Number24719-82-2
PubChem CID161466
IUPAC Name(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
Molecular FormulaC15H20N6O8
Molecular Weight412.35
XLogP-2.6
Topological Polar Surface Area212
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity613
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H20N6O8/c1-5(23)7(14(26)27)19-15(28)20-11-8-12(17-3-16-11)21(4-18-8)13-10(25)9(24)6(2-22)29-13/h3-7,9-10,13,22-25H,2H2,1H3,(H,26,27)(H2,16,17,19,20,28)/t5-,6-,7+,9-,10-,13-/m1/s1
InChIKey
UNUYMBPXEFMLNW-DWVDDHQFSA-N
Chemical Structure
2D Structure
2D structure of N6-Threonylcarbamoyladenosine
CAS: 24719-82-2
CID: 161466
Formula: C15H20N6O8
MW: 412.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.35
XLogP3-2.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass412.13426162
Monoisotopic Mass412.13426162
Topological Polar Surface Area212 Ų
Heavy Atom Count29
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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