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Folinic acid calcium salt pentahydrate

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Name

Folinic acid calcium salt pentahydrate

EINECS
CAS No. 41927-89-3 Density
Solubility Melting Point 240-250 °C
Formula C20H31CaN7O12 Boiling Point
Molecular Weight 601.58 Flash Point
Transport Information Appearance
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 41927-89-3 (Folinic acid calcium salt pentahydrate) Hazard Symbols
Synonyms

Leucovorin pentahydrate;

 

Folinic acid calcium salt pentahydrate Specification

The Folinic acid calcium salt pentahydrate, with the CAS registry number of 41927-89-3, is also known as Leucovorin pentahydrate. This chemical's molecular formula is C20H31CaN7O12 and molecular weight is 601.58. What's more, its IUPAC name is Calcium (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1, 6, 7, 8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate pentahydrate. In addition, it must be stored at 0-6 °C. Besides, you should avoid contacting with skin and eyes.

Physical properties about Folinic acid calcium salt pentahydrate are: (1)H-Bond Donor: 10; (2)H-Bond Acceptor: 16; (3)Rotatable Bond Count: 7; (4)Tautomer Count: 85; (5)Exact Mass: 601.165661; (6)MonoIsotopic Mass: 601.165661; (7)Topological Polar Surface Area: 226; (8)Heavy Atom Count: 40; (9)Formal Charge: 0; (10)Complexity: 900; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 1; (13)Undefined Atom StereoCenter Count: 1; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 7.

You can still convert the following datas into molecular structure: 
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]
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]
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/q;+2;;;;;/p-2/t12?,13-;;;;;;/m0....../s1
InChIKey: NPPBLUASYYNAIG-ZIGBGYJWSA-L

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