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Trans-Zeatin-o-glucuronide

CAT: 0926-MZ30319-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MZ30319-01Size:5 mg
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CAS Number
147663-51-2
MDL Number
MFCD18781889
Smiles
N (C/C=C (/CO[C@@H]1O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]1O) \C) C2=C3C (N=CN3) =NC=N2
Molecular Formula
C16H21N5O7
Molecular Weight
395.37 g/mol
Controlled
No

Chemical Information

(2R,4S,5S,6R)-3,4,5-trihydroxy-6-[(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy]oxane-2-carboxylic acid
CAS Number147663-51-2
PubChem CID169447787
IUPAC Name(2R,4S,5S,6R)-3,4,5-trihydroxy-6-[(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy]oxane-2-carboxylic acid
Molecular FormulaC16H21N5O7
Molecular Weight395.37
XLogP-0.7
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity580
SMILES
C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO[C@H]3[C@H]([C@H](C([C@@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H21N5O7/c1-7(2-3-17-13-8-14(19-5-18-8)21-6-20-13)4-27-16-11(24)9(22)10(23)12(28-16)15(25)26/h2,5-6,9-12,16,22-24H,3-4H2,1H3,(H,25,26)(H2,17,18,19,20,21)/b7-2+/t9-,10?,11-,12+,16+/m0/s1
InChIKey
SVCYESPMNBVMGC-FLRIIUJZSA-N
Chemical Structure
2D Structure
2D structure of (2R,4S,5S,6R)-3,4,5-trihydroxy-6-[(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-enoxy]oxane-2-carboxylic acid
CAS: 147663-51-2
CID: 169447787
Formula: C16H21N5O7
MW: 395.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.37
XLogP3-0.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass395.14409803
Monoisotopic Mass395.14409803
Topological Polar Surface Area183 Ų
Heavy Atom Count28
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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