N1-[3-(Methylthio)Propyl]Bleomycinamide
[CAS# 41089-03-6]

Identification

• Name: N1-[3-(Methylthio)Propyl]Bleomycinamide
• Synonyms: [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R)-2-[[6-Amino-2-[(1S)-3-Amino-1-[[(2S)-2,3-Diamino-3-Oxo-Propyl]Amino]-3-Oxo-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[(1R,2S,3S)-2-Hydroxy-4-[[(1S,2R)-2-Hydroxy-1-[2-[4-[4-(3-Methylsulfanylpropylcarbamoyl)Thiazol-2-Yl]Thiazol-2-Yl]Ethylcarbamoyl]Propyl]Amino]-1,3-Dimethyl-4-Oxo-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxo-Propoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl] Carbamate; Carbamic Acid [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R)-2-[[6-Amino-2-[(1S)-3-Amino-1-[[(2S)-2,3-Diamino-3-Keto-Propyl]Amino]-3-Keto-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[(1R,2S,3S)-2-Hydroxy-4-[[(1S,2R)-2-Hydroxy-1-[2-[4-[4-[3-(Methylthio)Propylcarbamoyl]Thiazol-2-Yl]Thiazol-2-Yl]Ethylcarbamoyl]Propyl]Amino]-4-Keto-1,3-Dimethyl-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Keto-Propoxy]-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-Methylol-Tetrahydropyran-4-Yl] Ester; [(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R)-2-[[6-Amino-2-[(1S)-3-Amino-1-[[(2S)-2,3-Diamino-3-Oxo-Propyl]Amino]-3-Oxo-Propyl]-5-Methyl-Pyrimidin-4-Yl]Carbonylamino]-3-[[(2R,3S,4S)-3-Hydroxy-5-[[(2S,3R)-3-Hydroxy-1-[2-[4-[4-(3-Methylsulfanylpropylcarbamoyl)-1,3-Thiazol-2-Yl]-1,3-Thiazol-2-Yl]Ethylamino]-1-Oxo-Butan-2-Yl]Amino]-4-Methyl-5-Oxo-Pentan-2-Yl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxo-Propoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-3-Yl]Oxy-3,5-Dihydroxy-6-(Hydroxymethyl)Oxan-4-Yl] Carbamate
• Molecular Formula: C₅₄H₈₁N₁₇O₂₁S₃
• Molecular Weight: 1400.52
• CAS Registry Number: 41089-03-6
• SMILES: [C@H](C(NCCC1=NC(=CS1)C2=NC(=CS2)C(NCCCSC)=O)=O)(NC([C@@H](C)[C@@H]([C@@H](C)NC(=O)C(NC(=O)C3=NC(=NC(=C3C)N)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@H](C4=CN=C[NH]4)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)O)=O)[C@@H](C)O
• InChI: 1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t20-,21+,22+,23-,24-,28-,29+,33-,34?,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1
• InChIKey: FWTQNWDTHLXHFI-UFIMUECKSA-N

Properties

• Density: 1.598g/cm³ (Cal.)