N-[2-(3,4-dihydroxyphenyl)ethyl]-9-pentofuranosyl-9H-purin-6-amine 54241-03-1

Details:

【Name】
N-[2-(3,4-dihydroxyphenyl)ethyl]-9-pentofuranosyl-9H-purin-6-amine
【Iupac name】
2-[6-[2-(3,
4-dihydroxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,
4-diol
【CAS Registry number】
54241-03-1
【Synonyms】
2-{6-[2-(3,4-Dihydroxy-phenyl)-ethylamino]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
【Molecular Formula】
C18H21N5O6 (Products with the same molecular formula)
【Molecular Weight】
403.3892
【Inchi】
InChI=1/C18H21N5O6/c24-6-12-14(27)15(28)18(29-12)23-8-22-13-16(20-7-21-17(13)23)19-4-3-9-1-2-10(25)11(26)5-9/h1-2,5,7-8,12,14-15,18,24-28H,3-4,6H2,(H,19,20,21)
【Canonical SMILES】
C1=CC(=C(C=C1CCNC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)O)O
【MOL File】
54241-03-1.mol
Chemical and Physical Properties
【Density】
1.74g/cm3
【Boiling Point】
835.1°C at 760 mmHg
【Refractive Index】
1.783
【Flash Point】
458.9°C
【Computed Properties】
Molecular Weight:403.38924 [g/mol]
Molecular Formula:C18H21N5O6
XLogP3:0.9
H-Bond Donor:6
H-Bond Acceptor:6
Rotatable Bond Count:6
Tautomer Count:54
Exact Mass:403.149183
MonoIsotopic Mass:403.149183
Topological Polar Surface Area:166
Heavy Atom Count:29
Formal Charge:0
Complexity:547
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:4
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:6
Feature 3D Cation Count:4
Feature 3D Ring Count:4
Effective Rotor Count:7
Conformer Sampling RMSD:1.2
CID Conformer Count:306