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2D Structure
Also known as:
Molecular Formula
C20H33CaN7O12
Molecular Weight
603.6  g/mol
InChI Key
DZNHRKNLTYYMQA-ZIGBGYJWSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/t12?,13-;;;;;;/m0....../s1
2.1.2 InChI Key
DZNHRKNLTYYMQA-ZIGBGYJWSA-N
2.1.3 Canonical SMILES
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.O.O.O.O.O.[Ca]
2.1.4 Isomeric SMILES
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.O.O.O.O.O.[Ca]
2.2 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 603.6 g/mol
Molecular Formula C20H33CaN7O12
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass603.1813104 g/mol
Monoisotopic Mass603.1813104 g/mol
Topological Polar Surface Area221 A^2
Heavy Atom Count40
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count7
4 Drug and Medication Information
4.1 Drug Information
1 of 2  
Drug NameLEUCOVORIN CALCIUM PRESERVATIVE FREE
Active IngredientLEUCOVORIN CALCIUM
CompanyFRESENIUS KABI USA (Application Number: A040258); FRESENIUS KABI USA (Application Number: A040286); MYLAN LABS LTD (Application Number: A203800); SAGENT PHARMS (Application Number: A200753); SAGENT PHARMS (Application Number: A200855); WEST-WARD PHARMS INT (Application Number: A040056); WEST-WARD PHARMS INT (Application Number: A040335); WEST-WARD PHARMS INT (Application Number: A040347)

2 of 2  
Drug NameLEUCOVORIN CALCIUM
Active IngredientLEUCOVORIN CALCIUM
CompanyBARR (Application Number: A071198); BARR (Application Number: A071199); TEVA PHARMS USA (Application Number: A040174); TEVA PHARMS USA (Application Number: A081277); WEST-WARD PHARMS INT (Application Number: A072733); WEST-WARD PHARMS INT (Application Number: A072734); WEST-WARD PHARMS INT (Application Number: A072735); WEST-WARD PHARMS INT (Application Number: A072736); WEST-WARD PHARMS INT (Application Number: A089384); WEST-WARD PHARMS INT (Application Number: A089717)