3'-O-Propargyluridine

CAT: 0926-NP06233-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-NP06233-01Size:5 mg

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CAS Number

129778-59-2

Synonyms

3'-O-Propargyl-D-uridine

MDL Number

MFCD09750868

Smiles

OC[C@H]1O[C@H] (C (O) [C@H]1OCC#C) N2C=CC (=O) NC2=O

Molecular Formula

C12H14N2O6

Molecular Weight

282.25 g/mol

Controlled

Chemical Information

3'-O-2-propynyluridine

CAS Number	129778-59-2
PubChem CID	15747442
IUPAC Name	1-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
Molecular Formula	C12H14N2O6
Molecular Weight	282.25
XLogP	-1.9
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	482

SMILES

C#CCO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO

InChI

InChI=1S/C12H14N2O6/c1-2-5-19-10-7(6-15)20-11(9(10)17)14-4-3-8(16)13-12(14)18/h1,3-4,7,9-11,15,17H,5-6H2,(H,13,16,18)/t7-,9-,10-,11-/m1/s1

InChIKey

LYDAINNGFSGRDR-QCNRFFRDSA-N

Chemical Structure

2D Structure

CAS: 129778-59-2

CID: 15747442

Formula: C12H14N2O6

MW: 282.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	282.25
XLogP3	-1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	282.08518617
Monoisotopic Mass	282.08518617
Topological Polar Surface Area	108 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	482
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

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