CAS 1246616-73-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

2.1.2 InChI

InChI=1S/C13H14N2O6/c1-6-2-3-21-8-5-14-4-7(13(19)20)10(16)11(17)9(14)12(18)15(6)8/h4,6,8,17H,2-3,5H2,1H3,(H,19,20)/t6-,8+/m1/s1

2.1.3 InChI Key

KVXRWTBFPVMIGC-SVRRBLITSA-N

2.1.4 Canonical SMILES

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)O

2.1.5 Isomeric SMILES

C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1246616-73-8

2. (4r,12as)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-[1,3]oxazino[3,2-d]pyrido[1,2-a]pyrazine-9-carboxylic Acid

3. Schembl81652

4. Amy30023

5. Zinc113072889

6. F11520

7. (4r,12as)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2h-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylicacid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄N₂O₆
Molecular Weight	294.26 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	294.08518617 g/mol
Monoisotopic Mass	294.08518617 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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