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2,4-Dithiouridine 2',3',5'-Triacetate

CAT: 0572-TRC-D494115-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D494115-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28542-32-7
Hazard Statement
No Data Available
Smiles
CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)N2C=CC(=S)NC2=S
Molecular Formula
C15H18N2O7S2
Molecular Weight
402.44
Shipping Conditions
Room Temperature

Chemical Information

2,4-Dithiouridine 2',3',5'-Triacetate
CAS Number28542-32-7
PubChem CID169439238
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
Molecular FormulaC15H18N2O7S2
Molecular Weight402.4
XLogP0.7
Topological Polar Surface Area168
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity666
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=S)NC2=S)OC(=O)C)OC(=O)C
InChI
InChI=1S/C15H18N2O7S2/c1-7(18)21-6-10-12(22-8(2)19)13(23-9(3)20)14(24-10)17-5-4-11(25)16-15(17)26/h4-5,10,12-14H,6H2,1-3H3,(H,16,25,26)/t10-,12-,13-,14-/m1/s1
InChIKey
DRDTVUODSVVIRY-FMKGYKFTSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dithiouridine 2',3',5'-Triacetate
CAS: 28542-32-7
CID: 169439238
Formula: C15H18N2O7S2
MW: 402.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.4
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass402.05554326
Monoisotopic Mass402.05554326
Topological Polar Surface Area168 Ų
Heavy Atom Count26
Formal Charge0
Complexity666
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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