N(alpha)-(4-Amino-4-deoxy-N(10)-methylpteroyl-N(epsilon)-4'-fluoresceinthiocarbamoyl)-L-lysine trihydrate
[CAS# 83953-11-1]

Identification

• Name: N(alpha)-(4-Amino-4-deoxy-N(10)-methylpteroyl-N(epsilon)-4'-fluoresceinthiocarbamoyl)-L-lysine trihydrate
• Synonyms: (2S)-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexanoic Acid; (2S)-2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]-6-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]Hexanoic Acid; (2S)-2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Hexanoic Acid
• Molecular Formula: C₄₂H₃₈N₁₀O₈S
• Molecular Weight: 842.88
• CAS Registry Number: 83953-11-1
• SMILES: [C@H](NC(=O)C3=CC=C(N(CC2=NC1=C(N=C(N=C1N=C2)N)N)C)C=C3)(CCCCNC(=S)NC8=CC4=C(C5(OC4=O)C7=C(OC6=C5C=CC(=C6)O)C=C(O)C=C7)C=C8)C(=O)O
• InChI: 1S/C42H38N10O8S/c1-52(20-23-19-46-36-34(47-23)35(43)50-40(44)51-36)24-8-5-21(6-9-24)37(55)49-31(38(56)57)4-2-3-15-45-41(61)48-22-7-12-28-27(16-22)39(58)60-42(28)29-13-10-25(53)17-32(29)59-33-18-26(54)11-14-30(33)42/h5-14,16-19,31,53-54H,2-4,15,20H2,1H3,(H,49,55)(H,56,57)(H2,45,48,61)(H4,43,44,46,50,51)/t31-/m0/s1
• InChIKey: SDPLEBKAVNIULA-HKBQPEDESA-N

Properties

• Density: 1.628g/cm³ (Cal.)