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CAS 804563-04-0

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Also known as: 804563-04-0, (2s)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2h-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic acid;chloride, 5,10-methenyltetrahydrofolate chloride

Molecular Formula

C₂₀H₂₂ClN₇O₆

Molecular Weight

491.9 g/mol

InChI Key

NDMWNIVQVBEIJX-ZEDZUCNESA-N

1 2D Structure

CAS 804563-04-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic acid;chloride

2.1.2 InChI

InChI=1S/C20H21N7O6.ClH/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33);1H/t12?,13-;/m0./s1

2.1.3 InChI Key

NDMWNIVQVBEIJX-ZEDZUCNESA-N

2.1.4 Canonical SMILES

C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O.[Cl-]

2.1.5 Isomeric SMILES

C1C2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 804563-04-0

2. (2s)-2-[[4-(3-amino-1-oxo-5,6,6a,7-tetrahydro-2h-imidazo[1,5-f]pteridin-10-ium-8-yl)benzoyl]amino]pentanedioic Acid;chloride

3. 5,10-methenyltetrahydrofolate Chloride

2.3 Create Date

2019-01-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂ClN₇O₆
Molecular Weight	491.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	491.1320091 g/mol
Monoisotopic Mass	491.1320091 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	966
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