5-ethyl-5-(7H-purin-6-ylsulfanyl)-1,3-diazinane-2,4,6-trione

Formula:C11H10N6O3S CAS:10001-52-2 ChemrytIQ

PropertyValue
Casrn10001-52-2
MolName5-ethyl-5-(7H-purin-6-ylsulfanyl)-1,3-diazinane-2,4,6-trione
MolecularFormulaC11H10N6O3S
SmilesCCC(C(NC(N1)=O)=O)(C1=O)Sc1ncnc2c1[nH]cn2
InChIInChI=1S/C11H10N6O3S/c1-2-11(8(18)16-10(20)17-9(11)19)21-7-5-6(13-3-12-5)14-4-15-7/h3-4H,2H2,1H3,(H,12,13,14,15)(H2,16,17,18,19,20)
InChIKOPMWTOSZYJLIKC-UHFFFAOYSA-N
CanonicalSyTyLFy7cb007112097d20f
TotalMolweight306.305
Molweight306.305
MonoisotopicMass306.053509
CLogP-0.1987
CLogS-2.915
H Acceptors9
H Donors3
TotalSurfaceArea210.3
Relative PSA0.60119
PolarSurfaceArea155.03
Druglikeness6.7202
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.47619
Molecula Flexibility0.45319
Molecular Complexity0.81625
Fragments1
Non HAtoms21
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond3
Rings Closures3
Small Rings3
Aromatic Rings2
Aromatic Atoms9
Sp3Atoms4
Symmetricatoms3
Amides2
Aromatic Nitrogens4
BasicNitrogens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078 ChemrytIQ
100-64-1highhighnoneC6H11NO113.159-6.4182 ChemrytIQ
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664 ChemrytIQ
1000018-39-2highhighlowC13H20N2O2S268.381.9315 ChemrytIQ
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412 ChemrytIQ
10-18-2004nonenonenoneC6H8OS2160.261-3.1913 ChemrytIQ
1000-69-7highnonelowC7H18SSn252.996-9.6969 ChemrytIQ
1000-58-4highhighhighC4H8Cl4Si226.006-54.611 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
100020-95-9highnonelowC12H17OCl212.719-11.962 ChemrytIQ
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179 ChemrytIQ
100-33-4nonenonenoneC19H24N4O2340.426-7.2784 ChemrytIQ
100004-93-1nonehighnoneC16H11NO2249.268-1.5746 ChemrytIQ
1000304-40-4nonenonenoneC11H17NO179.2622.2651 ChemrytIQ
100010-02-4nonenonenoneC14H23NO221.343-6.1109 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
100-94-7nonenonenoneCl.C16H20N226.342-1.9788 ChemrytIQ
100-49-2nonenonenoneC7H14O114.187-9.3679 ChemrytIQ
100-12-9nonenonenoneC8H9NO2151.164-7.7443 ChemrytIQ
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858 ChemrytIQ
100004-94-2nonenonenoneC13H11NO2213.235-1.5864 ChemrytIQ
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
100-15-2nonehighnoneC7H8N2O2152.153-5.7806 ChemrytIQ
10003-67-5nonenonenoneC33H62O6554.849-22.973 ChemrytIQ
100-73-2highnonenoneC6H8O2112.128-6.3422 ChemrytIQ
10002-30-9nonenonenoneC12H9NOS215.2750.083087 ChemrytIQ
100011-01-6nonenonenoneC9H18O2158.24-2.3462 ChemrytIQ
100007-54-3nonenonenoneC28H30O13574.533-1.9839 ChemrytIQ
100-21-0highnonehighC8H6O4166.132-1.8442 ChemrytIQ
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756 ChemrytIQ
100009-88-9nonenonenoneC18H45N7359.604-4.1108 ChemrytIQ
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952 ChemrytIQ
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638 ChemrytIQ
1000339-31-0nonenonehighC12H16NCl209.7190.65299 ChemrytIQ
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356 ChemrytIQ
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568 ChemrytIQ
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951 ChemrytIQ
100-48-1nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
100-29-8nonenonenoneC8H9NO3167.163-8.928 ChemrytIQ
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608 ChemrytIQ
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509 ChemrytIQ
100020-34-6nonenonenoneC13H18S2238.418-0.23079 ChemrytIQ
100-19-6nonenonenoneC8H7NO3165.148-7.0365 ChemrytIQ
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449 ChemrytIQ
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883 ChemrytIQ
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141 ChemrytIQ
100031-88-7nonenonehighC10H30O3Si4310.689-53.619 ChemrytIQ
100-39-0highhighnoneC7H7Br171.037-7.8241 ChemrytIQ
10002-97-8nonenonenoneC18H30O2278.4340.24997 ChemrytIQ
1000-44-8highhighlowC7H7Cl126.586-8.5908 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100033-28-1lownonehighC6H9N7179.186-2.3035 ChemrytIQ
100005-12-7nonenonelowC11H10NCl191.662.2675 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
100-44-7highhighnoneC7H7Cl126.586-2.365 ChemrytIQ
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133 ChemrytIQ