Molecule ID: 136047354

IUPAC Name: (2S)-2-[[(4S)-4-[[(2S)-2-[[(2R,3S,4S)-5-[8-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2,4-dioxopyrimido[4,5-b]quinolin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl]oxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

Description: The molecule is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.

SMILES: C[C@H](OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)nc(O)c-2cc2ccc(OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)[C@H](O)[C@@H]3O)cc21)C(O)=N[C@@H](CCC(O)=N[C@@H](CCC(=O)O)C(=O)O)C(=O)O

SELFIES: [C][C@H1][Branch2][Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][=N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][Branch2][=C][C][=C][C][=C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][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][=C][Ring2][Ring1][=C][Ring2][Ring2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H,42,52)(H,43,58)(H,53,54)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,47,59,65)(H3,40,44,46,60)/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 539.0 Ų
- LogP: -7.7