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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as:

Molecular Formula

C₂₀H₂₃CaN₇O₆

Molecular Weight

497.5 g/mol

InChI Key

VWBBRFHSPXRJQD-ZEDZUCNESA-L

1 2D Structure

Calcium N5-Methyltetrahydrofolate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

2.1.2 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

2.1.3 InChI Key

VWBBRFHSPXRJQD-ZEDZUCNESA-L

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃CaN₇O₆
Molecular Weight	497.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	497.1335723 g/mol
Monoisotopic Mass	497.1335723 g/mol
Topological Polar Surface Area	204 A^2
Heavy Atom Count	34
Formal Charge	0
Complexity	854
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2