[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C37H65O35P — CID 122625765

About [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 122625765) has the molecular formula C37H65O35P and a molecular weight of 1100.87 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 122625765
• Molecular Formula: C37H65O35P
• Molecular Weight: 1100.87 g/mol
• Exact Mass: 1100.30
• IUPAC Name: [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: CO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(COO)[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/C37H65O35P/c1-59-32-28(54)29(70-37-31(24(50)15(41)9(3-39)65-37)72-35-27(53)22(48)18(44)13(69-35)7-63-73(56,57)58)19(45)11(66-32)5-60-33-25(51)20(46)16(42)10(67-33)4-61-36-30(23(49)14(40)8(2-38)64-36)71-34-26(52)21(47)17(43)12(68-34)6-62-55/h8-55H,2-7H2,1H3,(H2,56,57,58)/t8?,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+,37-/m1/s1
• InChIKey: OYJPDWWQBRKQPI-AGXMABBISA-N
• XLogP: -12.83
• TPSA: 550.89 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.87
LogP ≤ 5	-12.83
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

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-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 122625765) is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-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-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is CO[C@@H]1OC(CO[C@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(COO)[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-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is OYJPDWWQBRKQPI-AGXMABBISA-N. The full InChI is InChI=1S/C37H65O35P/c1-59-32-28(54)29(70-37-31(24(50)15(41)9(3-39)65-37)72-35-27(53)22(48)18(44)13(69-35)7-63-73(56,57)58)19(45)11(66-32)5-60-33-25(51)20(46)16(42)10(67-33)4-61-36-30(23(49)14(40)8(2-38)64-36)71-34-26(52)21(47)17(43)12(68-34)6-62-55/h8-55H,2-7H2,1H3,(H2,56,57,58)/t8?,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+,37-/m1/s1.

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

[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1100.87 g/mol, XLogP of -12.83, 20 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[(2R,4S,5S)-6-(hydroperoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 122625765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).