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
100010-00-2nonenonenoneC20H23NO5357.405-3.7157 ChemrytIQ
100019-40-7nonenonenoneC14H15NO3245.277-1.947 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
100-28-7highlowlowC7H4N2O3164.12-21.552 ChemrytIQ
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449 ChemrytIQ
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216 ChemrytIQ
1000018-07-4nonenonenoneC14H13N3O239.2771.9531 ChemrytIQ
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275 ChemrytIQ
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943 ChemrytIQ
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712 ChemrytIQ
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
100020-94-8highnonelowC12H17OCl212.719-11.962 ChemrytIQ
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756 ChemrytIQ
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825 ChemrytIQ
100-09-4nonenonenoneC8H8O3152.149-1.597 ChemrytIQ
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75 ChemrytIQ
100008-84-2nonenonenoneC22H14N2O2338.3653.1859 ChemrytIQ
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647 ChemrytIQ
100-99-2nonenonelowC12H27Al198.328-22.009 ChemrytIQ
1000-22-2lowhighlowC6H14O2FPS200.213-11.052 ChemrytIQ
100-93-6highhighhighC19H18N2O2S338.43-12.848 ChemrytIQ
100-02-7nonenonenoneC6H5NO3139.11-7.5665 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
100-86-7nonenonenoneC10H14O150.22-2.4187 ChemrytIQ
1000-36-8nonenonenoneC11H25O3P236.29-27.011 ChemrytIQ
100005-79-6nonenonenoneC12H9NS199.276-2.6106 ChemrytIQ
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874 ChemrytIQ
100-13-0nonenonelowC8H7NO2149.149-10.212 ChemrytIQ
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575 ChemrytIQ
100-54-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000018-26-7nonenonenoneC16H23NO3277.363-15.052 ChemrytIQ
10001-46-4nonenonenoneC9H11N3O3209.2041.9565 ChemrytIQ
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731 ChemrytIQ
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263 ChemrytIQ
1000171-05-0nonenonenoneC27H37O3P440.562-24.592 ChemrytIQ
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856 ChemrytIQ
100-62-9lownonenoneC7H7N105.14-1.1924 ChemrytIQ
100020-83-5nonenonelowC7H11O3B153.972-20.814 ChemrytIQ
100009-99-2lowhighnoneC21H25NO4355.4332.9337 ChemrytIQ
1000198-80-0nonenonenoneC11H14NF179.237-0.04876 ChemrytIQ
100-51-6highhighhighC7H8O108.14-2.2456 ChemrytIQ
100-12-9nonenonenoneC8H9NO2151.164-7.7443 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
1000-57-3highnonelowC6H16SSn238.969-7.4261 ChemrytIQ
100-07-2highhighlowC8H7O2Cl170.595-10.49 ChemrytIQ
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608 ChemrytIQ
100-41-4highhighhighC8H10106.167-2.68 ChemrytIQ
1000-50-6nonenonehighC6H15ClSi150.724-84.768 ChemrytIQ
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344 ChemrytIQ
1000-00-6nonenonehighC10H26OSi2218.487-62.76 ChemrytIQ
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133 ChemrytIQ
100-65-2highnonenoneC6H7NO109.128-1.548 ChemrytIQ
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052 ChemrytIQ
100-57-2highlowlowC6H6OHg294.703-2.3891 ChemrytIQ
100-79-8nonelownoneC6H12O3132.158-9.8672 ChemrytIQ
100004-54-4nonehighnoneC4H8Te183.708-3.9699 ChemrytIQ
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988 ChemrytIQ
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411 ChemrytIQ
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167 ChemrytIQ