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4-O-(4-Hydroxybutyl)thymidine

CAT: 0572-TRC-H956318-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H956318-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
938078-77-4
Hazard Statement
No Data Available
Smiles
O=C1N([C@@H]2O[C@H](CO)[C@@H](O)C2)C=C(C)C(OCCCCO)=N1
Molecular Formula
C14H22N2O6
Molecular Weight
314.33
InChI
InChI=1S/C14H22N2O6/c1-9-7-16(12-6-10(19)11(8-18)22-12)14(20)15-13(9)21-5-3-2-4-17/h7,10-12,17-19H,2-6,8H2,1H3/t10-,11+,12+/m0/s1
Additionnal Information
IUPAC name: 1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-(4-hydroxybutoxy)-5-methylpyrimidin-2(1H)-one
Shipping Conditions
Room Temperature

Chemical Information

4-O-(4-Hydroxybutyl)thymidine
CAS Number938078-77-4
PubChem CID171380133
IUPAC Name4-(4-hydroxybutoxy)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Molecular FormulaC14H22N2O6
Molecular Weight314.33
XLogP-0.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count22
Formal Charge0
Complexity464
SMILES
CC1=CN(C(=O)N=C1OCCCCO)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C14H22N2O6/c1-9-7-16(12-6-10(19)11(8-18)22-12)14(20)15-13(9)21-5-3-2-4-17/h7,10-12,17-19H,2-6,8H2,1H3/t10-,11+,12+/m0/s1
InChIKey
YCGXGWLSDXJRIU-QJPTWQEYSA-N
Chemical Structure
2D Structure
2D structure of 4-O-(4-Hydroxybutyl)thymidine
CAS: 938078-77-4
CID: 171380133
Formula: C14H22N2O6
MW: 314.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.33
XLogP3-0.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass314.14778643
Monoisotopic Mass314.14778643
Topological Polar Surface Area112 Ų
Heavy Atom Count22
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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