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13087-49-5

13087-49-5 structural image
Product Name: 3,7-DIMETHYL-2,6,8-TRIHYDROXYPURINE
Formula: C7H8N4O3
Synonyms: 3,7-Dimethyl-2,6,8-trihydroxypurine
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
LogP -1.33
Collision Cross Section 133.95 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

COMPUTED DESCRIPTORS

Molecular Weight 196.16 g/mol
XLogP3 -1.3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 0
Exact Mass 196.05964013 g/mol
Monoisotopic Mass 196.05964013 g/mol
Topological Polar Surface Area 81.8 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 386
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.