Zebularine

CAT: 1596-AR-Z01044-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-Z01044-02Size:25 Units

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CAS Number

3690-10-6

Synonyms

1- ((2R,3R,4S,5R) -3,4-Dihydroxy-5- (hydroxymethyl) tetrahydrofuran-2-yl) pyrimidin-2 (1H) -one

Molecular Formula

C9H12N2O5

Molecular Weight

228.21

API Name

Zebularine

Chemical Information

Zebularine

Zebularine is a member of pyrimidine ribonucleosides.

CAS Number	3690-10-6
PubChem CID	100016
IUPAC Name	1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Molecular Formula	C9H12N2O5
Molecular Weight	228.20
XLogP	-1.5
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	343

SMILES

C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1

InChIKey

RPQZTTQVRYEKCR-WCTZXXKLSA-N

Chemical Structure

2D Structure

CAS: 3690-10-6

CID: 100016

Formula: C9H12N2O5

MW: 228.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.20
XLogP3	-1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	228.07462149
Monoisotopic Mass	228.07462149
Topological Polar Surface Area	103 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes