(2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-oxidanyl-oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methylsulfanyl]pentylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name: (2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-4-oxidanyl-oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methylsulfanyl]pentylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid Openeye Name: (2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]pentylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid CAS Name: (2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methylthio]pentylthio]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name: (2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]pentylsulfanyl]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid Traditional Name: (2S,3R,4R,5R,6R)-5-acetamido-3-[5-[[(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-4-hydroxy-6-methoxy-2-methylol-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylthio]pentylthio]-2-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid Formula: C40H66N5O26PS2 MolecularWeight: 1128.073701

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)SCCCCCSCC4C(C(C(C(O4)OC5C(OC(C(C5O)NC(=O)C)OC)CO)O)O)O)O

Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)SCCCCCSC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC)CO)O)O)O)O

InChI

InChI=1S/C40H66N5O26PS2/c1-15(48)42-22-28(55)34(74-10-6-4-5-9-73-14-20-26(53)29(56)31(58)37(68-20)69-32-18(12-47)67-36(64-3)23(27(32)54)43-16(2)49)40(38(59)60,70-33(22)24(51)17(50)11-46)71-72(62,63)65-13-19-25(52)30(57)35(66-19)45-8-7-21(41)44-39(45)61/h7-8,17-20,22-37,46-47,50-58H,4-6,9-14H2,1-3H3,(H,42,48)(H,43,49)(H,59,60)(H,62,63)(H2,41,44,61)/t17-,18-,19-,20-,22-,23-,24-,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,40-/m1/s1