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Calcium 5-methyltetrahydrofolate

CAT: 0926-FM29467-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FM29467-01Size:10 g
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CAS Number
26560-38-3
MDL Number
MFCD18642975
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]
Molecular Formula
C20H23CaN7O6
Molecular Weight
497.52 g/mol
Controlled
No

Chemical Information

Calcium mefolinate

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CAS Number26560-38-3
PubChem CID135742689
IUPAC Namecalcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
Molecular FormulaC20H23CaN7O6
Molecular Weight497.5
Topological Polar Surface Area204
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity854
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]
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
InChIKey
VWBBRFHSPXRJQD-ZEDZUCNESA-L
Chemical Structure
2D Structure
2D structure of Calcium mefolinate
CAS: 26560-38-3
CID: 135742689
Formula: C20H23CaN7O6
MW: 497.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass497.1335723
Monoisotopic Mass497.1335723
Topological Polar Surface Area204 Ų
Heavy Atom Count34
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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