1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(hydroxymethyl)-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

2.1.2 InChI

InChI=1S/C10H9N3O3/c14-5-6-4-12-8(15)2-1-7-10(12)13(6)9(16)3-11-7/h1-3,6,14H,4-5H2/t6-/m0/s1

2.1.3 InChI Key

IDQOMUQLBOXVDI-LURJTMIESA-N

2.2 Other Identifiers

2.2.1 UNII

74L596MSF9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schembl335446

2. Idqomuqlboxvdi-lurjtmiesa-n

3. 74l596msf9

4. (2s)-2-(hydroxymethyl)-1,2-dihydro-3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione

5. 1,2-dihydro-2-(hydroxymethyl)-3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione, (2s)-

6. 3h,8h-2a,5,8a-triazaacenaphthylene-3,8-dione, 1,2-dihydro-2-(hydroxymethyl)-, (2s)-

7. 1198016-28-2

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉N₃O₃
Molecular Weight	219.20 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	73.2
Heavy Atom Count	16
Formal Charge	0
Complexity	478
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1198016-28-2