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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₇H₁₃Cl₂N₅O

Molecular Weight

254.11 g/mol

InChI Key

MKQLORLCFAZASZ-UHFFFAOYSA-N

1 2D Structure

6-Mph4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-6-methyl-5,6,7,8-tetrahydro-1H-pteridin-4-one;dihydrochloride

2.1.2 InChI

InChI=1S/C7H11N5O.2ClH/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5;;/h3,10H,2H2,1H3,(H4,8,9,11,12,13);2*1H

2.1.3 InChI Key

MKQLORLCFAZASZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1CNC2=C(N1)C(=O)N=C(N2)N.Cl.Cl

2.1.5 Isomeric SMILES

CC1CNC2=C(N1)C(=O)N=C(N2)N.Cl.Cl

2.2 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃Cl₂N₅O
Molecular Weight	254.11 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	253.0497154 g/mol
Monoisotopic Mass	253.0497154 g/mol
Topological Polar Surface Area	91.5 A^2
Heavy Atom Count	15
Formal Charge	0
Complexity	319
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3