chempirical

Levomefolate glucosamine

C32H51N9O16CAS 1181972-37-1817.81 g/mol

Open in Covalent MOL file
NNHOHNNH2NNHONHOOHOHOONH2OHOHOHHOONH2OHOHOHHO
AlcoholAldehydeAmideCarboxylic acidPrimary amineSecondary amineTertiary amine

Properties

Molecular formula
C32H51N9O16
Molar mass
817.81 g/mol
Exact mass
817.3454 Da
logP
-7.08Crippen estimate
Polar surface area
450.8 Ų
H-bond donors / acceptors
17 / 21
Rotatable bonds
19
Stereocentres
S, S, R, S, R, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
1181972-37-1
SMILES
CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O
InChIKey
FZDRYCKUVGVDSO-KWWXADPNSA-N
InChI
InChI=1S/C20H25N7O6.2C6H13NO5/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;2*7-3(1-8)5(11)6(12)4(10)2-9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);2*1,3-6,9-12H,2,7H2/t12-,13-;2*3-,4+,5+,6+/m000/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Glucosamine L-5-methyltetrahydrofolate

Work with Levomefolate glucosamine

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

5-Methyltetrahydrofolic acid134-35-053 % similar Levomefolic acid31690-09-253 % similar Leucovorin58-05-947 % similar Tetrahydrofolic acid135-16-041 % similar Aminopterin54-62-639 % similar N-(4-Aminobenzoyl)-L-glutamic acid4271-30-138 % similar Dihydrofolic acid4033-27-637 % similar Folic acid59-30-337 % similar

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

Elsewhere

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