1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(18F)fluoranyl-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

2.1.2 InChI

InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/i11-1

2.1.3 InChI Key

UXCAQJAQSWSNPQ-KXMUYVCJSA-N

2.1.4 Canonical SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)F

2.1.5 Isomeric SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)[18F]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl10017180

2. Moli001306

3. Nsc743144

4. Nsc-743144

5. Sb18962

6. Radiolabeled Form Of 3'-deoxy-3'-fluorothymidine (flt) (nsc 140025)

7. 1-[4-(18f)fluoranyl-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃FN₂O₄
Molecular Weight	243.22 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	243.088469 g/mol
Monoisotopic Mass	243.088469 g/mol
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	385
Isotope Atom Count	1
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Alovudine