4-{[(2-amino-4-thioxo-1,4,7,8-tetrahydropteridin-6-yl)methyl](methyl)amino}benzoic acid(CAS No. 55583-62-5)

Details:

【Name】
4-{[(2-amino-4-thioxo-1,4,7,8-tetrahydropteridin-6-yl)methyl](methyl)amino}benzoic acid
【Iupac name】
4-[(2-amino-4-sulfanylidene-7,
8-dihydro-1H-pteridin-6-yl)methyl-methylamino]benzoic acid
【CAS Registry number】
55583-62-5
【Synonyms】
NSC208833
AC1MPPMF
NSC-208833
4-[(2-amino-4-sulfanylidene-7,8-dihydro-1H-pteridin-6-yl)methyl-methylamino]benzoic acid
55583-62-5
【Molecular Formula】
C15H16N6O2S (Products with the same molecular formula)
【Molecular Weight】
344.3915
【Inchi】
InChI=1/C15H16N6O2S/c1-21(10-4-2-8(3-5-10)14(22)23)7-9-6-17-12-11(18-9)13(24)20-15(16)19-12/h2-5H,6-7H2,1H3,(H,22,23)(H4,16,17,19,20,24)
【Canonical SMILES】
CN(CC1=NC2=C(NC1)NC(=NC2=S)N)C3=CC=C(C=C3)C(=O)O
Chemical and Physical Properties
【Density】
1.58g/cm3
【Boiling Point】
575.1°C at 760 mmHg
【Refractive Index】
1.777
【Flash Point】
301.6°C
【Computed Properties】
Molecular Weight:344.39154 [g/mol]
Molecular Formula:C15H16N6O2S
XLogP3-AA:0.6
H-Bond Donor:4
H-Bond Acceptor:6
Rotatable Bond Count:4
Tautomer Count:60
Exact Mass:344.105544
MonoIsotopic Mass:344.105544
Topological Polar Surface Area:147
Heavy Atom Count:24
Formal Charge:0
Complexity:648
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
Feature 3D Acceptor Count:4
Feature 3D Donor Count:3
Feature 3D Anion Count:1
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:4.4
Conformer Sampling RMSD:0.8
CID Conformer Count:21