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Home> Encyclopedia > Hot Product Listed A   > Acetic acid,2-[(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]-
82331-12-2 structure

Acetic acid,2-[(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]-

Iupac Name:2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetic acid
CAS No.:82331-12-2
Molecular Weight:270.263
Molecular Formula:C9H10N4O4S (isomer)
Names and Identifiers
Synonyms

[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)sulfanyl]acetic acid [(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)sulfanyl]acetic acid 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)sulfanyl]acetic acid 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-8-yl)sulfanyl]acetic acid 2-[(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)sulfanyl]acetic acid AC1L5HYD AC1Q3ZHO Aceticacid, [(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)thio]- (9CI) AKOS000194383 AKOS030574860 BG00617040 CHEMDIV1_016650 CTK5E9584 DTXSID30281961 EN300-67596 HE185212 HMS634E18 MCULE-7185877900 MLS004820192 MOLPORT-003-855-556 MOLPORT-016-636-011 NE61424 NSC 23591 nsc23591 nsc-23591 OPREA1_600221 smr003523768 sr-01000588634 SR-01000588634-1 T0504-2589 Z56792797 ZINC8581284

Inchi
InChI=1S/C9H10N4O4S/c1-12-6-5(7(16)13(2)9(12)17)10-8(11-6)18-3-4(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
InChkey
POFPCVGHSQJKRW-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCC(=O)O
Properties
Density
1.71
Boiling Point
582°C at 760 mmHg
Refractive Index
1.715
Flash Point
305.8°C
Computational chemical data
  • Molecular Weight:270.263g/mol
  • Molecular Formula:C9H10N4O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:270.042
  • Monoisotopic Mass:270.042
  • Complexity:404
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
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