1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

2.1.2 InChI

InChI=1S/C14H19IN2O6/c1-14(2,3)12(20)22-6-9-8(18)4-10(23-9)17-5-7(15)11(19)16-13(17)21/h5,8-10,18H,4,6H2,1-3H3,(H,16,19,21)/t8-,9+,10+/m0/s1

2.1.3 InChI Key

LGQAEHYXRMFPHS-IVZWLZJFSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)I)O

2.1.5 Isomeric SMILES

CC(C)(C)C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84043-28-7

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉IN₂O₆
Molecular Weight	438.21 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	438.02878 g/mol
Monoisotopic Mass	438.02878 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	556
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 84043-28-7