(2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

• ChemBase ID: 129798
• Molecular Formular: C30H45N6O16P
• Molecular Mass: 776.682661
• Monoisotopic Mass: 776.26296602
• SMILES: O=c1nc(N)[nH]c2N[C@@H](C)C(Nc12)[C@H](Nc1ccc(cc1)C[C@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)(O[C@H](C(=O)O)CCC(=O)O)O)C
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)OP(=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@@H](C1Nc2c(N[C@H]1C)[nH]c(nc2=O)N)C)O)O)O)O
• InChI: InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1
• InChIKey: SCBIBGUJSMHIAI-FDLOOEGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({[(2R,3S,4R,5S)-5-{[(2R,3S,4S)-5-(4-{[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid
• IUPAC Traditional name: tetrahydromethanopterin
• Synonyms: Tetrahydromethanopterin

Database IDs

• PubChem SID: 162224086
• PubChem CID: 5459995
• Chemspider ID: 4573696
• Wikipedia Title: Tetrahydromethanopterin

CALCULATED PROPERTIES

• Acid pKa: 1.7341214
• H Acceptors: 20
• H Donor: 13
• LogD (pH = 5.5): -9.216095
• LogD (pH = 7.4): -12.3690405
• Log P: -4.550918
• Molar Refractivity: 187.5135 cm^3
• Polarizability: 69.82802 Å^3
• Polar Surface Area: 353.54 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false