N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C29H50N2O20 — CID 70963237

IUPACN-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCC2O[C@H](C)C(NC(C)=O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C29H50N2O20/c1-8-15(30-9(2)35)26(51-29-24(44)22(42)18(38)12(5-33)48-29)19(39)14(46-8)7-45-27-16(31-10(3)36)20(40)25(13(6-34)49-27)50-28-23(43)21(41)17(37)11(4-32)47-28/h8,11-29,32-34,37-44H,4-7H2,1-3H3,(H,30,35)(H,31,36)/t8-,11?,12?,13?,14?,15?,16?,17+,18+,19+,20-,21+,22+,23?,24?,25-,26-,27-,28+,29+/m1/s1
InChIKeyXJCLIGOZYTVVCV-KGKCOAIRSA-N
MW746.71 g/mol
LogP-8.39
Rot. Bonds12

About N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 70963237) has the molecular formula C29H50N2O20 and a molecular weight of 746.71 g/mol. Its IUPAC name is N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
PubChem CID70963237
Molecular FormulaC29H50N2O20
Molecular Weight746.71 g/mol
Exact Mass746.30
IUPAC NameN-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](OCC2O[C@H](C)C(NC(C)=O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
InChIInChI=1S/C29H50N2O20/c1-8-15(30-9(2)35)26(51-29-24(44)22(42)18(38)12(5-33)48-29)19(39)14(46-8)7-45-27-16(31-10(3)36)20(40)25(13(6-34)49-27)50-28-23(43)21(41)17(37)11(4-32)47-28/h8,11-29,32-34,37-44H,4-7H2,1-3H3,(H,30,35)(H,31,36)/t8-,11?,12?,13?,14?,15?,16?,17+,18+,19+,20-,21+,22+,23?,24?,25-,26-,27-,28+,29+/m1/s1
InChIKeyXJCLIGOZYTVVCV-KGKCOAIRSA-N
XLogP-8.39
TPSA345.34 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 5-8.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Analyze N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4R,5R)-6-[[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
CID 89111795
N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,3R,5R)-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 90261101
N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 91858853
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 52921608
N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58567130
N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S,6R)-4-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 140960076
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 71298300
N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3-[(2R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58385746
N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 91858638
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860827
N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 176512050
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91859237

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 70963237) is N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)NC1[C@H](OCC2O[C@H](C)C(NC(C)=O)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.
What is the InChIKey of N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
The InChIKey is XJCLIGOZYTVVCV-KGKCOAIRSA-N. The full InChI is InChI=1S/C29H50N2O20/c1-8-15(30-9(2)35)26(51-29-24(44)22(42)18(38)12(5-33)48-29)19(39)14(46-8)7-45-27-16(31-10(3)36)20(40)25(13(6-34)49-27)50-28-23(43)21(41)17(37)11(4-32)47-28/h8,11-29,32-34,37-44H,4-7H2,1-3H3,(H,30,35)(H,31,36)/t8-,11?,12?,13?,14?,15?,16?,17+,18+,19+,20-,21+,22+,23?,24?,25-,26-,27-,28+,29+/m1/s1.
What are the key properties of N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?
N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 746.71 g/mol, XLogP of -8.39, 12 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-6-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 70963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).