CAS 804563-04-0 manufacturers and suppliers on PharmaCompass

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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

CAS 804563-04-0
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

BUILDING BLOCK

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