1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H23N7O7.2Na/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);;/q;2*+1/p-2

2.1.3 InChI Key

FSDMNNPYPVJNAT-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁N₇Na₂O₇
Molecular Weight	517.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	517.12978460 g/mol
Monoisotopic Mass	517.12978460 g/mol
Topological Polar Surface Area	221 A^2
Heavy Atom Count	36
Formal Charge	0
Complexity	900
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Disodium Folinate

Disodium Folinate

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