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6209-45-6

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Basic Information
CAS No.: 6209-45-6
Name: calcium (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
Molecular Structure:
Molecular Structure of 6209-45-6 (calcium (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate)
Formula: C20H21CaN7O7
Molecular Weight: 984.94
Synonyms: Calcium (2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate;Calcium (2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)amino]pentanedioate;Calcium (2S)-2-[(4-{[(2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate;[N-(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamato(2-)-κ2O1,O5]calcium;[N-(4-{[(2-Amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamato(2-)-κ2O1,O5]calcium;[N-(4-{[(2-Amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)-D-glutamato(2-)-κ2O1,O5]calcium;(2S)-2-{[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydroptéridin-6-yl)méthyl]amino}phényl)carbonyl]amino}pentanedioate de calcium;(+)-L-Folinic Acid Calcium Salt;
EINECS: 216-082-8
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Specification

The L-Glutamic acid,N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-,calcium salt (1:1), with the CAS registry number 6209-45-6, is also known as (+)-L-Folinic acid calcium salt. Its EINECS number is 216-082-8. This chemical's molecular formula is C20H21CaN7O7 and molecular weight is 984.94. What's more, its systematic name is calcium (2S)-2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}benzoyl)amino]pentanedioate. Its classification codes are: Anti-anemic (folate deficiency); Antidote [to folic acid antagonists]; Drug / Therapeutic Agent. 

Physical properties of L-Glutamic acid,N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-,calcium salt (1:1) are: (1)ACD/LogP: -3.19; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.09; (4)ACD/LogD (pH 7.4): -7.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 157.61Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)[C@@H](NC(=O)c1ccc(cc1)NCC3N(/C2=C(/N/C(=N\C2=O)N)NC3)C=O)CCC([O-])=O
(2)Std. InChI: InChI=1S/C20H23N7O7.Ca/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);/q;+2/p-2/t12?,13-;/m0./s1
(3)Std. InChIKey: KVUAALJSMIVURS-ZEDZUCNESA-L

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1036mg/kg (1036mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 93, 1992.
mouse LD50 intravenous 732mg/kg (732mg/kg)   Drugs in Japan Vol. 6, Pg. 910, 1982.
mouse LD50 oral > 7gm/kg (7000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 93, 1992.
rat LD50 intraperitoneal 1063mg/kg (1063mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 93, 1992.
rat LD50 oral > 8gm/kg (8000mg/kg)   Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 93, 1992.