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4-Thiouridine

CAT: 0926-NT06186-01Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-NT06186-01Size:0.1 g
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CAS Number
13957-31-8
Synonyms
4-Thio-D-uridine; Thiouridine
MDL Number
MFCD00006538
Smiles
C1=CN (C (=O) NC1=S) [C@H]2[C@@H] ([C@@H] ([C@H] (O2) CO) O) O
Molecular Formula
C9H12N2O5S
Molecular Weight
260.27 g/mol
Controlled
No

Chemical Information

4-Thiouridine

4-thiouridine is a thiouridine in which the oxygen replaced by sulfur is that at C-4. It has a role as an antimetabolite and an affinity label. It is a thiouridine and a nucleoside analogue.

CAS Number13957-31-8
PubChem CID3032615
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
Molecular FormulaC9H12N2O5S
Molecular Weight260.27
XLogP-1.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity374
SMILES
C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1
InChIKey
ZLOIGESWDJYCTF-XVFCMESISA-N
Chemical Structure
2D Structure
2D structure of 4-Thiouridine
CAS: 13957-31-8
CID: 3032615
Formula: C9H12N2O5S
MW: 260.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight260.27
XLogP3-1.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass260.04669266
Monoisotopic Mass260.04669266
Topological Polar Surface Area134 Ų
Heavy Atom Count17
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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