[(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C24H44NO21P — CID 58536856

About [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 58536856) has the molecular formula C24H44NO21P and a molecular weight of 713.58 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 58536856
• Molecular Formula: C24H44NO21P
• Molecular Weight: 713.58 g/mol
• Exact Mass: 713.21
• IUPAC Name: [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: NOCC(=O)CCCCO[C@H]1OC(CO[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C24H44NO21P/c25-41-6-9(27)3-1-2-4-39-22-19(34)16(31)14(29)11(44-22)7-40-24-21(18(33)13(28)10(5-26)43-24)46-23-20(35)17(32)15(30)12(45-23)8-42-47(36,37)38/h10-24,26,28-35H,1-8,25H2,(H2,36,37,38)/t10?,11?,12?,13-,14-,15-,16+,17+,18+,19?,20?,21?,22+,23-,24+/m1/s1
• InChIKey: JYJZVZQDXYWMAO-HMBWHNSOSA-N
• XLogP: -6.80
• TPSA: 356.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.58
LogP ≤ 5	-6.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 58536856) is [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is NOCC(=O)CCCCO[C@H]1OC(CO[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@H]2OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is JYJZVZQDXYWMAO-HMBWHNSOSA-N. The full InChI is InChI=1S/C24H44NO21P/c25-41-6-9(27)3-1-2-4-39-22-19(34)16(31)14(29)11(44-22)7-40-24-21(18(33)13(28)10(5-26)43-24)46-23-20(35)17(32)15(30)12(45-23)8-42-47(36,37)38/h10-24,26,28-35H,1-8,25H2,(H2,36,37,38)/t10?,11?,12?,13-,14-,15-,16+,17+,18+,19?,20?,21?,22+,23-,24+/m1/s1.

What are the key properties of [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 713.58 g/mol, XLogP of -6.80, 17 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2S,4S,5S)-2-[[(3S,4S,6S)-6-(6-aminooxy-5-oxohexoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).