ethyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoate 5438-75-5

Details:

【Name】
ethyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)propanoate
【Iupac name】
ethyl 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanoate
【CAS Registry number】
5438-75-5
【Synonyms】
ethyl 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanoate
ethyl 3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)propanoate
5438-75-5
Ethyl 8-theophyllinepropionate
AC1L5DVO
AC1Q6LB8
NSC14378
AR-1I8573
NSC-14378
【Molecular Formula】
C12H16N4O4 (Products with the same molecular formula)
【Molecular Weight】
280.2798
【Inchi】
InChI=1/C12H16N4O4/c1-4-20-8(17)6-5-7-13-9-10(14-7)15(2)12(19)16(3)11(9)18/h4-6H2,1-3H3,(H,13,14)
【Canonical SMILES】
CCOC(=O)CCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
【MOL File】
5438-75-5.mol
Chemical and Physical Properties
【Density】
1.342g/cm3
【Boiling Point】
529.5°C at 760 mmHg
【Refractive Index】
1.568
【Flash Point】
274°C
【Computed Properties】
Molecular Weight:280.27984 [g/mol]
Molecular Formula:C12H16N4O4
XLogP3-AA:0.1
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:7
Exact Mass:280.117155
MonoIsotopic Mass:280.117155
Topological Polar Surface Area:95.6
Heavy Atom Count:20
Formal Charge:0
Complexity:428
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:3
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:40