4-Nitrophenyl-beta-D-glucuronide hydrate

CAT: 0127-BIM1203A-01Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BIM1203A-01Size:500 mg

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CAS Number

1909294-69-4

MDL Number

MFCD06412595

Smiles

O.O[C@@H]1[C@@H] (O) [C@H] (OC2=CC=C (C=C2) N (=O) =O) O[C@@H] ([C@H]1O) C (O) =O

Storage Conditions

Store at -20°C

Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-nitrophenoxy)tetrahydropyran-2-carboxylic acid hydrate

CAS Number	1909294-69-4
PubChem CID	44134859
IUPAC Name	3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid;hydrate
Molecular Formula	C12H15NO10
Molecular Weight	333.25
Topological Polar Surface Area	163
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	417

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O.O

InChI

InChI=1S/C12H13NO9.H2O/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20;/h1-4,7-10,12,14-16H,(H,17,18);1H2

InChIKey

UYMKBMDGGNOSLY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1909294-69-4

CID: 44134859

Formula: C12H15NO10

MW: 333.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	333.25
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	333.06959568
Monoisotopic Mass	333.06959568
Topological Polar Surface Area	163 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	417
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
BIM1203-01	4-Nitrophenyl-beta-D-glucuronide
OR1011617-01	4-Methylumbelliferyl beta-D-Glucuronide Hydrate
BICL4183-01	2-Nitrophenyl beta-D-glucuronide
BUP11737	4-Methylumbelliferyl-ß-D-glucuronide hydrate
BIB6133-01	4-Nitrophenyl-beta-D-mannopyranoside
BIB6128-01	4-Nitrophenyl-beta-D-lactopyranoside
BIB6126	4-Nitrophenyl-beta-D-fucopyranoside
BIB6132-01	4-Nitrophenyl-beta-D-maltopyranoside
BIB1436-01	4-Nitrophenyl beta-D-xylopyranoside
BIB1431-01	4-Nitrophenyl beta-D-cellobiopyranoside

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