Leucovorin calcium pentahydrate

C₂₀H₃₁CaN₇O₁₂CAS 6035-45-6601.58 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine Secondary amine

Properties

Molecular formula: C₂₀H₃₁CaN₇O₁₂
Molar mass: 601.58 g/mol
Exact mass: 601.1657 Da
logP: -7.90Crippen estimate
Polar surface area: 383.0 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 10
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

6035-45-6

SMILES

C1C(N(C2=C(N1)N=C(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]

InChIKey

NPPBLUASYYNAIG-ZIGBGYJWSA-L

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

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Names and synonyms

1 names

Calcium folinatc

Work with Leucovorin calcium pentahydrate

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

Similar compounds

Levomefolate calcium151533-22-177 % similar Calcium mefolinate26560-38-377 % similar Calcium folinate1492-18-863 % similar Calcium levofolinate80433-71-263 % similar Pemetrexed disodium hemipentahydrate357166-30-451 % similar Levomefolate glucosamine1181972-37-146 % similar Leucovorin58-05-942 % similar Zinc(II) (S)-2-(4-(methylamino)benzamido)pentanedioate66104-81-241 % similar

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

Elsewhere

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