(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol

C22H40INO18 — CID 130198836

About (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol

(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol (PubChem CID 130198836) has the molecular formula C22H40INO18 and a molecular weight of 733.45 g/mol. Its IUPAC name is (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol
• PubChem CID: 130198836
• Molecular Formula: C22H40INO18
• Molecular Weight: 733.45 g/mol
• Exact Mass: 733.13
• IUPAC Name: (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol
• SMILES: OCC1OC(OCC(COC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)(COC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)NI)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H40INO18/c23-24-22(4-37-19-16(34)13(31)10(28)7(1-25)40-19,5-38-20-17(35)14(32)11(29)8(2-26)41-20)6-39-21-18(36)15(33)12(30)9(3-27)42-21/h7-21,24-36H,1-6H2/t7?,8?,9?,10-,11-,12-,13+,14+,15+,16+,17+,18+,19?,20?,21?,22?/m1/s1
• InChIKey: SIPRTQNMQYCOCJ-CWOKFSDVSA-N
• XLogP: -7.89
• TPSA: 310.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.45
LogP ≤ 5	-7.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol?

The IUPAC name of (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol (CID 130198836) is (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol?

The canonical SMILES for (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol is OCC1OC(OCC(COC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)(COC2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)NI)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol?

The InChIKey is SIPRTQNMQYCOCJ-CWOKFSDVSA-N. The full InChI is InChI=1S/C22H40INO18/c23-24-22(4-37-19-16(34)13(31)10(28)7(1-25)40-19,5-38-20-17(35)14(32)11(29)8(2-26)41-20)6-39-21-18(36)15(33)12(30)9(3-27)42-21/h7-21,24-36H,1-6H2/t7?,8?,9?,10-,11-,12-,13+,14+,15+,16+,17+,18+,19?,20?,21?,22?/m1/s1.

What are the key properties of (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol?

(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol has a molecular weight of 733.45 g/mol, XLogP of -7.89, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 130198836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).