Calcium mefolinate

C₂₀H₂₃CaN₇O₆CAS 26560-38-3497.53 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine Secondary amine Tertiary amine

Properties

Molecular formula: C₂₀H₂₃CaN₇O₆
Molar mass: 497.53 g/mol
Exact mass: 497.1336 Da
logP: -3.31Crippen estimate
Polar surface area: 208.4 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 9
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

26560-38-3

SMILES

CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]

InChIKey

VWBBRFHSPXRJQD-ZEDZUCNESA-L

InChI

InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12?,13-;/m0./s1

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Names and synonyms

1 names

Calcium N5-methyltetrahydrofolate

Work with Calcium mefolinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Levomefolate calcium151533-22-1Stereoisomer Levomefolate glucosamine1181972-37-1Salt, stereoisomer

Similar compounds

Leucovorin calcium pentahydrate6035-45-677 % similar Calcium folinate1492-18-853 % similar Calcium levofolinate80433-71-253 % similar Pemetrexed disodium hemipentahydrate357166-30-449 % similar Zinc(II) (S)-2-(4-(methylamino)benzamido)pentanedioate66104-81-246 % similar 5-Methyltetrahydrofolic acid134-35-042 % similar Levomefolic acid31690-09-242 % similar Sodium methotrexate7413-34-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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