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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

6-Mph4
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 Weight 254.11 g/mol
Molecular Formula C7H13Cl2N5O
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass253.0497154 g/mol
Monoisotopic Mass253.0497154 g/mol
Topological Polar Surface Area91.5 A^2
Heavy Atom Count15
Formal Charge0
Complexity319
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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