Molecule ID: 135922733

IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;cobalt

Description: The molecule is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-).

SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([n+]6c[nH]c7c(O)nc(=N)[nH]c76)[C@H](O)[C@@H]1O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co]

SELFIES: [C][C][=C][N][=C][Branch2][O][Branch2][C][=C][N][=C][Branch2][=Branch2][#Branch2][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][#Branch1][=Branch1][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch2][Branch1][S][C][C][C][Branch1][C][O][=N][C][C@@H1][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N+1][=C][NH1][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@H1][Ring2][Ring2][#Branch2][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Branch1][=Branch2][C][C][C][=Branch1][C][=N][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][=Branch1][#Branch2][C][C][C][=Branch1][C][=N][O-1][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][#Branch1][#Branch1][C][C][C][=Branch1][C][=N][O-1].[CH2-1][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O].[Co]

InChI: InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1

Molecular Properties:
- Polar Surface Area: 682.0 Ų
- LogP: nan