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Athena Athena

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CAS 84043-28-7 manufacturers and suppliers on PharmaCompass

PharmaCompass
  • Chemistry
LGQAEHYXRMFPHS-IVZWLZJFSA-N
Also known as: 84043-28-7
Molecular Formula
C14H19IN2O6
Molecular Weight
438.21  g/mol
InChI Key
LGQAEHYXRMFPHS-IVZWLZJFSA-N

1 2D Structure

LGQAEHYXRMFPHS-IVZWLZJFSA-N

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 Weight 438.21 g/mol
Molecular Formula C14H19IN2O6
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass438.02878 g/mol
Monoisotopic Mass438.02878 g/mol
Topological Polar Surface Area105 Ų
Heavy Atom Count23
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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