[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

C36H61NO35P-3 — CID 140666570

About [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (PubChem CID 140666570) has the molecular formula C36H61NO35P-3 and a molecular weight of 1098.83 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• PubChem CID: 140666570
• Molecular Formula: C36H61NO35P-3
• Molecular Weight: 1098.83 g/mol
• Exact Mass: 1098.28
• IUPAC Name: [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• SMILES: NO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[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)C1O
• InChI: InChI=1S/C36H64NO35P/c37-72-34-27(54)28(69-36-30(23(50)14(41)8(2-39)64-36)71-33-26(53)21(48)17(44)12(67-33)6-62-73(56,57)58)18(45)10(68-34)4-59-31-24(51)19(46)15(42)9(65-31)3-60-35-29(22(49)13(40)7(1-38)63-35)70-32-25(52)20(47)16(43)11(66-32)5-61-55/h7-36,38-55H,1-6,37H2,(H2,56,57,58)/p-3/t7?,8?,9?,10?,11?,12?,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24?,25?,26?,27?,28+,29?,30?,31+,32-,33-,34+,35+,36-/m1/s1
• InChIKey: USPNQANZIYEODU-NVTKSJLFSA-K
• XLogP: -16.05
• TPSA: 585.40 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.83
LogP ≤ 5	-16.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The IUPAC name of [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (CID 140666570) is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate.

What is the SMILES notation for [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The canonical SMILES for [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is NO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(CO[O-])[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O[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)C1O.

What is the InChIKey of [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

The InChIKey is USPNQANZIYEODU-NVTKSJLFSA-K. The full InChI is InChI=1S/C36H64NO35P/c37-72-34-27(54)28(69-36-30(23(50)14(41)8(2-39)64-36)71-33-26(53)21(48)17(44)12(67-33)6-62-73(56,57)58)18(45)10(68-34)4-59-31-24(51)19(46)15(42)9(65-31)3-60-35-29(22(49)13(40)7(1-38)63-35)70-32-25(52)20(47)16(43)11(66-32)5-61-55/h7-36,38-55H,1-6,37H2,(H2,56,57,58)/p-3/t7?,8?,9?,10?,11?,12?,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24?,25?,26?,27?,28+,29?,30?,31+,32-,33-,34+,35+,36-/m1/s1.

What are the key properties of [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate?

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate has a molecular weight of 1098.83 g/mol, XLogP of -16.05, 20 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(2S,4S,5R)-2-aminooxy-6-[[(2S,4S,5S)-6-[[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(oxidooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is sourced from PubChem (CID 140666570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).