Molecule ID: 136165270

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

Description: The molecule is a pterin derivative that is an aspartyl derivative of sarcinapterin with a 7-proton instead of a 7-methyl group in the methanopterin moiety. It derives from a sarcinapterin. It is a conjugate acid of a tatiopterin(5-).

SMILES: C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)cc1)c1cnc2[nH]c(=N)nc(O)c2n1

SELFIES: [C][C@@H1][Branch2][Branch2][C][N][C][=C][C][=C][Branch2][#Branch1][Branch1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Branch1][#Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][=C][Ring2][Branch1][=Branch1][C][=C][N][=C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][Ring1][Branch2][=N][Ring1][N]

InChI: InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1

Molecular Properties:
- Polar Surface Area: 488.0 Ų
- LogP: -6.2