[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

C47H75N2O32P — CID 58536867

About [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 58536867) has the molecular formula C47H75N2O32P and a molecular weight of 1211.07 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 58536867
• Molecular Formula: C47H75N2O32P
• Molecular Weight: 1211.07 g/mol
• Exact Mass: 1210.40
• IUPAC Name: [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• 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)[C@H](O)[C@H](P)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(CO)[C@H](O)[C@H](O)C2OC(=O)c2ccccc2)C1O
• InChI: InChI=1S/C47H75N2O32P/c48-49-22(54)7-4-8-69-43-34(66)36(79-47-39(32(64)25(57)18(11-52)75-47)81-46-38(31(63)24(56)17(10-51)74-46)78-41(68)15-5-2-1-3-6-15)27(59)21(77-43)14-70-42-33(65)29(61)26(58)20(76-42)13-71-45-37(30(62)23(55)16(9-50)73-45)80-44-35(67)40(82)28(60)19(12-53)72-44/h1-3,5-6,16-21,23-40,42-47,50-53,55-67H,4,7-14,48,82H2,(H,49,54)/t16?,17?,18?,19?,20?,21?,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34?,35?,36-,37?,38?,39?,40-,42+,43+,44-,45+,46-,47-/m0/s1
• InChIKey: ASMFGJDRINIBOA-MJULMFFTSA-N
• XLogP: -11.56
• TPSA: 536.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.07
LogP ≤ 5	-11.56
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (CID 58536867) is [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate 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)[C@H](O)[C@H](P)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(CO)[C@H](O)[C@H](O)C2OC(=O)c2ccccc2)C1O.

What is the InChIKey of [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is ASMFGJDRINIBOA-MJULMFFTSA-N. The full InChI is InChI=1S/C47H75N2O32P/c48-49-22(54)7-4-8-69-43-34(66)36(79-47-39(32(64)25(57)18(11-52)75-47)81-46-38(31(63)24(56)17(10-51)74-46)78-41(68)15-5-2-1-3-6-15)27(59)21(77-43)14-70-42-33(65)29(61)26(58)20(76-42)13-71-45-37(30(62)23(55)16(9-50)73-45)80-44-35(67)40(82)28(60)19(12-53)72-44/h1-3,5-6,16-21,23-40,42-47,50-53,55-67H,4,7-14,48,82H2,(H,49,54)/t16?,17?,18?,19?,20?,21?,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33?,34?,35?,36-,37?,38?,39?,40-,42+,43+,44-,45+,46-,47-/m0/s1.

What are the key properties of [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

[(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 1211.07 g/mol, XLogP of -11.56, 23 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[(2S,4S,5R)-2-[(3S,4S,6R)-2-[[(2R,4S,5R)-6-[[(2R,4S,5R)-3-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 58536867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).