Mipomersen

Formula:C230H305N67O122P19S19 CAS:1000120-98-8 ChemrytIQ

PropertyValue
Casrn1000120-98-8
MolNameMipomersen
MolecularFormulaC230H305N67O122P19S19
SmilesCOCCO[C@@H]1[C@H](O)[C@@H](COP(=O)(S)O[C@@H]2[C@@H](COP(=O)(S)O[C@@H]3[C@@H](COP(=O)(S)O[C@@H]4[C@@H](COP(=O)(S)O[C@@H]5[C@@H](COP(=O)(S)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(S)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(S)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(S)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(S)O[C@H]%10C[C@@H](O[C@@H]%10COP(=O)(S)O[C@H]%11C[C@@H](O[C@@H]%11COP(=O)(S)O[C@H]%12C[C@@H](O[C@@H]%12COP(=O)(S)O[C@H]%13C[C@@H](O[C@@H]%13COP(=O)(S)O[C@H]%14C[C@@H](O[C@@H]%14COP(=O)(S)O[C@H]%15C[C@@H](O[C@@H]%15COP(=O)(S)O[C@@H]%16[C@@H](COP(=O)(S)O[C@@H]%17[C@@H](COP(=O)(S)O[C@@H]%18[C@@H](COP(=O)(S)O[C@@H]%19[C@@H](COP(=O)(S)O[C@@H]%20[C@@H](CO)O[C@H]([C@@H]%20OCCOC)n%21cnc%22C(=O)NC(=Nc%21%22)N)O[C@H]([C@@H]%19OCCOC)N%23C=C(C)C(=NC%23=O)N)O[C@H]([C@@H]%18OCCOC)N%24C=C(C)C(=NC%24=O)N)O[C@H]([C@@H]%17OCCOC)N%25C=C(C)C(=O)NC%25=O)O[C@H]([C@@H]%16OCCOC)N%26C=C(C)C(=NC%26=O)N)n%27cnc%28c(N)ncnc%27%28)n%29cnc%30C(=O)NC(=Nc%29%30)N)N%31C=C(C)C(=O)NC%31=O)N%32C=C(C)C(=NC%32=O)N)N%33C=C(C)C(=O)NC%33=O)n%34cnc%35C(=O)NC(=Nc%34%35)N)N%36C=C(C)C(=NC%36=O)N)N%37C=C(C)C(=O)NC%37=O)N%38C=C(C)C(=O)NC%38=O)N%39C=C(C)C(=NC%39=O)N)O[C@H]([C@@H]5OCCOC)n%40cnc%41C(=O)NC(=Nc%40%41)N)O[C@H]([C@@H]4OCCOC)N%42C=C(C)C(=NC%42=O)N)O[C@H]([C@@H]3OCCOC)n%43cnc%44c(N)ncnc%43%44)O[C@H]([C@@H]2OCCOC)
InChIInChI=1S/C230H324N67O122P19S19/c1-97-55-278(217(309)256-177(97)231)141-45-131(112(400-141)70-381-422(327,328)442-136-50-146(283-66-108(12)196(302)275-228(283)320)406-118(136)76-387-427(337,338)448-140-54-150(294-93-253-154-191(294)266-214(243)270-200(154)
InChIKTZRFSLHOCZEXCC-OZJVQZBESA-A
CanonicalSyTyLFy4070e1db39421956
TotalMolweight7158.06
Molweight7158.06
MonoisotopicMass7152.94302
CLogP-74.368
CLogS-4.795
H Acceptors189
H Donors26
TotalSurfaceArea4666
Relative PSA0.54128
PolarSurfaceArea3270.3
Druglikeness-20.81
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functions
Shape Index0.28009
Molecula Flexibility0.55624
Molecular Complexity1.3395
Fragments1
Non HAtoms457
NonCHAtoms227
Electronegative Atoms227
StereoCenters89
Rotatable Bond156
Rings Closures46
Small Rings46
Aromatic Rings8
Aromatic Atoms38
Sp3Atoms262
Amides23
Aromatic Nitrogens16
BasicNitrogens19
AcidicOxygens19
StereoConunknown chirality
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
100009-92-5nonenonenoneC20H23NO4341.4064.6216 ChemrytIQ
1000160-75-7nonenonelowC14H17O2BS260.164-20.35 ChemrytIQ
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989 ChemrytIQ
100-69-6nonenonenoneC7H7N105.14-4.4598 ChemrytIQ
1000269-67-9nonenonenoneC13H22N4234.3460.99367 ChemrytIQ
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916 ChemrytIQ
100-92-5nonenonenoneC11H17N163.2631.1672 ChemrytIQ
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761 ChemrytIQ
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981 ChemrytIQ
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797 ChemrytIQ
100-89-0nonenonelowC18H36O6B2370.1-16.157 ChemrytIQ
100-27-6lownonenoneC8H9NO3167.163-9.2735 ChemrytIQ
100-15-2nonehighnoneC7H8N2O2152.153-5.7806 ChemrytIQ
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883 ChemrytIQ
100004-80-6nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121 ChemrytIQ
100-73-2highnonenoneC6H8O2112.128-6.3422 ChemrytIQ
100-21-0highnonehighC8H6O4166.132-1.8442 ChemrytIQ
100017-22-9highhighhighC5H8O2100.117-8.1063 ChemrytIQ
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975 ChemrytIQ
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344 ChemrytIQ
100007-67-8highnonelowC5H7OClF2156.559-12.702 ChemrytIQ
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136 ChemrytIQ
1000-30-2nonenonehighC9H16O140.225-7.4662 ChemrytIQ
10000-42-7highhighlowC20H18N4O3362.388-5.7793 ChemrytIQ
1000018-48-3nonenonenoneC12H15NO4S269.321.5148 ChemrytIQ
100-23-2nonehighnoneC8H10N2O2166.179-5.0759 ChemrytIQ
1000-91-5nonenonehighC5H14OSi118.251-35.679 ChemrytIQ
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356 ChemrytIQ
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371 ChemrytIQ
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075 ChemrytIQ
1000-83-5lowhighhighC2H6N2OS106.149-2.264 ChemrytIQ
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6 ChemrytIQ
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242 ChemrytIQ
100-66-3highnonehighC7H8O108.14-2.0846 ChemrytIQ
100-74-3highnonehighC6H13NO115.1753.7593 ChemrytIQ
1000284-35-4nonenonehighC16H24O4280.363-11.936 ChemrytIQ
100008-84-2nonenonenoneC22H14N2O2338.3653.1859 ChemrytIQ
1000-46-0nonenonenoneC7H18Ge174.83-4.6976 ChemrytIQ
100-29-8nonenonenoneC8H9NO3167.163-8.928 ChemrytIQ
100-33-4nonenonenoneC19H24N4O2340.426-7.2784 ChemrytIQ
100004-78-2nonenonenoneC16H11NO2249.268-1.5746 ChemrytIQ
1000-28-8nonenonenoneC6H3OF11300.067-44.343 ChemrytIQ
100-20-9highnonelowC8H4O2Cl2203.024-10.706 ChemrytIQ
100031-92-3nonenonehighC10H30OSi4278.691-53.619 ChemrytIQ
100-06-1nonenonenoneC9H10O2150.176-1.6836 ChemrytIQ
100-46-9nonenonenoneC7H9N107.155-2.0712 ChemrytIQ
100004-81-7nonenonenoneC13H11NO3229.234-1.3547 ChemrytIQ
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077 ChemrytIQ
100020-34-6nonenonenoneC13H18S2238.418-0.23079 ChemrytIQ
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249 ChemrytIQ
1000-50-6nonenonehighC6H15ClSi150.724-84.768 ChemrytIQ
1000-22-2lowhighlowC6H14O2FPS200.213-11.052 ChemrytIQ
100010-02-4nonenonenoneC14H23NO221.343-6.1109 ChemrytIQ
100010-21-7nonenonenoneC14H21NO219.327-4.2999 ChemrytIQ
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465 ChemrytIQ
100-54-9nonenonenoneC6H4N2104.112-6.0498 ChemrytIQ
1000-82-4lowhighhighC2H6N2O290.08160.41759 ChemrytIQ
100-18-5nonenonenoneC12H18162.275-2.5088 ChemrytIQ