(2E)-N-[(2S)-1-Hydroxy-3-{(R)-[(octylsulfanyl)methyl]sulfinyl}-2-propanyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide
[CAS# 88001-59-6]

Identification

• Name: (2E)-N-[(2S)-1-Hydroxy-3-{(R)-[(octylsulfanyl)methyl]sulfinyl}-2-propanyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acrylamide
• Synonyms: 1N-[2-hydroxy-1-octylsulfanylmethylsulfoxidemethyl-(1S)-ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-(E)-2-propenamide((Sc-Rs)-Octylsparsomycin); 2-Propenamide, N-(1-(hydroxymethyl)-2-(((octylthio)methyl)sulfinyl)ethyl)-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (R-(R*,S*-(E)))-
• Molecular Formula: C₂₀H₃₃N₃O₅S₂
• Molecular Weight: 459.62
• CAS Registry Number: 88001-59-6
• SMILES: O=C1N/C(=C(/C=C/C(=O)N[C@H](CS(=O)CSCCCCCCCC)CO)C(=O)N1)C
• InChI: 1S/C20H33N3O5S2/c1-3-4-5-6-7-8-11-29-14-30(28)13-16(12-24)22-18(25)10-9-17-15(2)21-20(27)23-19(17)26/h9-10,16,24H,3-8,11-14H2,1-2H3,(H,22,25)(H2,21,23,26,27)/b10-9+/t16-,30+/m0/s1
• InChIKey: CTSQVSMSXPYTMI-YDBINQNNSA-N

Properties

• Density: 1.27g/cm³ (Cal.)