N1-(3-(Methylsulfinyl)Propyl)Bleomycinamide
[CAS# 58995-26-9]

Identification

• Name: N1-(3-(Methylsulfinyl)Propyl)Bleomycinamide
• Synonyms: [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxo-Propyl)Amino]-3-Oxo-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[2-[4-[4-(3-Methylsulfinylpropylcarbamoyl)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 [2-[[2-[2-[[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxopropyl)Amino]-3-Oxopropyl]-5-Methyl-4-Pyrimidinyl]-Oxomethyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[[2-[4-[4-[(3-Methylsulfinylpropylamino)-Oxomethyl]-2-Thiazolyl]-2-Thiazolyl]Ethylamino]-Oxomethyl]Propyl]Amino]-1,3-Dimethyl-4-Oxobutyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxopropoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-3,5-Dihydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl] Ester; Carbamic Acid [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Keto-Propyl)Amino]-3-Keto-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[2-[4-[4-(3-Methylsulfinylpropylcarbamoyl)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
• Molecular Formula: C₅₄H₈₁N₁₇O₂₂S₃
• Molecular Weight: 1416.51
• CAS Registry Number: 58995-26-9
• SMILES: C6=NC=C(C(C(NC(C1=NC(=NC(=C1C)N)C(CC(=O)N)NCC(N)C(=O)N)=O)C(NC(C(C(C(NC(C(NCCC2=NC(=CS2)C3=NC(=CS3)C(NCCC[S](C)=O)=O)=O)C(C)O)=O)C)O)C)=O)OC4OC(C(C(C4OC5OC(C(C(C5O)OC(=O)N)O)CO)O)O)CO)[NH]6
• InChI: 1S/C54H81N17O22S3/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)91-53-42(38(79)36(77)28(14-72)90-53)92-52-39(80)41(93-54(59)87)37(78)29(15-73)89-52)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)61-8-6-10-96(5)88/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)
• InChIKey: GMYNGXLEGQPRFK-UHFFFAOYSA-N

Properties

• Density: 1.623g/cm³ (Cal.)