COBAMAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F0R1QK73KB
EPA CompTox DTXSID1046009

Structure

InChI Key ZIHHMGTYZOSFRC-CXGXMSGESA-L
Smiles CC(CNC(=O)CCC1(C)C(CC(=O)N)C2N([Co+]C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)/C/1=C(/C)\C6=N\C(=C/C7=N\C(=C(\C)/C8=NC2(C)C(C)(CC(=O)N)C8CCC(=O)N)\C(C)(CC(=O)N)C7CCC(=O)N)\C(C)(C)C6CCC(=O)N)OP(=O)([O-])O[C@@H]9[C@@H](CO)O[C@@H]([C@@H]9O)n%10cnc%11cc(C)c(C)cc%10%11
InChI
InChI=1/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/rC72H101CoN18O17P/c1-32-20-42-43(21-33(32)2)89(30-84-42)67-59(102)60(45(28-92)106-67)108-109(103,104)107-34(3)27-81-53(99)18-19-69(8)40(22-50(77)96)63-72(11)71(10,25-52(79)98)39(14-17-49(76)95)55(88-72)35(4)61-70(9,24-51(78)97)37(12-15-47(74)93)41(86-61)23-46-68(6,7)38(13-16-48(75)94)54(87-46)36(5)62(69)91(63)73-26-44-57(100)58(101)66(105-44)90-31-85-56-64(80)82-29-83-65(56)90/h20-21,23,29-31,34,37-40,44-45,57-60,63,66-67,92,100-102H,12-19,22,24-28H2,1-11H3,(H2,74,93)(H2,75,94)(H2,76,95)(H2,77,96)(H2,78,97)(H2,79,98)(H,81,99)(H,103,104)(H2,80,82,83)/q+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H100CoN18O17P
Molecular Weight 1578.66
AlogP 8.28
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 30.0
Polar Surface Area 582.8
Heavy Atoms 109.0

Cross References

Resources Reference
CAS NUMBER 13870-90-1
NORMAN SUSDAT
FDA SRS F0R1QK73KB
CONTENTS