[(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate

C40H68N2O36P-3 — CID 140767508

About [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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 140767508) has the molecular formula C40H68N2O36P-3 and a molecular weight of 1183.94 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)-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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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: 140767508
• Molecular Formula: C40H68N2O36P-3
• Molecular Weight: 1183.94 g/mol
• Exact Mass: 1183.33
• IUPAC Name: [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate
• SMILES: NNC(=O)CCCO[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/C40H71N2O36P/c41-42-16(45)2-1-3-65-36-31(60)32(76-40-34(27(56)18(47)11(5-44)71-40)78-38-30(59)25(54)21(50)15(75-38)9-69-79(62,63)64)22(51)13(73-36)7-66-35-28(57)23(52)19(48)12(72-35)6-67-39-33(26(55)17(46)10(4-43)70-39)77-37-29(58)24(53)20(49)14(74-37)8-68-61/h10-15,17-40,43-44,46-61H,1-9,41H2,(H,42,45)(H2,62,63,64)/p-3/t10?,11?,12?,13?,14?,15?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28?,29?,30?,31?,32+,33?,34?,35+,36-,37-,38-,39+,40-/m1/s1
• InChIKey: GLHUZPZTZVLIHH-FTOWGXBMSA-K
• XLogP: -16.15
• TPSA: 614.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.94
LogP ≤ 5	-16.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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)-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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate (CID 140767508) is [(3S,4S,6R)-6-[(2R,4S,5S)-2-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl phosphate is NNC(=O)CCCO[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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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 GLHUZPZTZVLIHH-FTOWGXBMSA-K. The full InChI is InChI=1S/C40H71N2O36P/c41-42-16(45)2-1-3-65-36-31(60)32(76-40-34(27(56)18(47)11(5-44)71-40)78-38-30(59)25(54)21(50)15(75-38)9-69-79(62,63)64)22(51)13(73-36)7-66-35-28(57)23(52)19(48)12(72-35)6-67-39-33(26(55)17(46)10(4-43)70-39)77-37-29(58)24(53)20(49)14(74-37)8-68-61/h10-15,17-40,43-44,46-61H,1-9,41H2,(H,42,45)(H2,62,63,64)/p-3/t10?,11?,12?,13?,14?,15?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26+,27+,28?,29?,30?,31?,32+,33?,34?,35+,36-,37-,38-,39+,40-/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)-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]-6-(4-hydrazinyl-4-oxobutoxy)-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-[(3R,4S,6R)-2-[[(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]-6-(4-hydrazinyl-4-oxobutoxy)-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 1183.94 g/mol, XLogP of -16.15, 24 rotatable bonds, 19 hydrogen bond donors, and 37 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)-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]-6-(4-hydrazinyl-4-oxobutoxy)-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 140767508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).