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CAS 804563-04-0 manufacturers and suppliers on PharmaCompass

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CAS 804563-04-0
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 Weight 491.9 g/mol
Molecular Formula C20H22ClN7O6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass491.1320091 g/mol
Monoisotopic Mass491.1320091 g/mol
Topological Polar Surface Area190 Ų
Heavy Atom Count34
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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