About (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91847614) has the molecular formula C60H105N3O58P4
and a molecular weight of 1920.36 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91847614) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@H]6[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]6OP(=O)(O)OP(=O)(O)OCCN)O[C@H]([C@@H](O)CO)[C@H]5O[C@@H]5O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)[C@H](O)[C@H]5O)O[C@H]([C@H](CO)OP(=O)(O)OCCN)[C@@H](O)[C@@H]4O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]3OC(C)=O)O[C@H](CO)[C@H]2O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is IIAIVQRDCTXTBL-CWHSOIMBSA-N. The full InChI is InChI=1S/C60H105N3O58P4/c1-17(70)63-29-20(73)8-60(58(89)90,117-45(29)30(78)21(74)10-64)118-46-31(79)26(14-68)106-53(37(46)85)115-51-47(105-19(3)72)36(84)39(22(75)11-65)108-56(51)113-49-33(81)32(80)42(27(15-69)120-123(95,96)101-6-4-61)110-55(49)112-48-38(86)54(109-40(23(76)12-66)50(48)114-52-35(83)34(82)43(104-18(2)71)28(107-52)16-103-122(92,93)94)111-44-25(119-125(99,100)121-124(97,98)102-7-5-62)9-59(91,57(87)88)116-41(44)24(77)13-67/h20-56,64-69,73-86,91H,4-16,61-62H2,1-3H3,(H,63,70)(H,87,88)(H,89,90)(H,95,96)(H,97,98)(H,99,100)(H2,92,93,94)/t20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55+,56+,59+,60-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1920.36 g/mol, XLogP of -17.42, 44 rotatable bonds, 31 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-[(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-acetyloxy-3,4-dihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxan-4-yl]oxy-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).