[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate

C20H36IN3O15 — CID 141093008

About [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate

[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate (PubChem CID 141093008) has the molecular formula C20H36IN3O15 and a molecular weight of 685.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate
• PubChem CID: 141093008
• Molecular Formula: C20H36IN3O15
• Molecular Weight: 685.42 g/mol
• Exact Mass: 685.12
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate
• SMILES: N[C@H]1[C@@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)O[C@](CO)(OC(=O)CI)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H36IN3O15/c21-1-7(28)38-20(4-27)16(32)13(31)10(24)19(39-20)37-15-6(3-26)35-18(9(23)12(15)30)36-14-5(2-25)34-17(33)8(22)11(14)29/h5-6,8-19,25-27,29-33H,1-4,22-24H2/t5-,6-,8-,9-,10-,11-,12-,13-,14?,15?,16+,17-,18+,19+,20+/m1/s1
• InChIKey: HCVPYMBOPCLUKZ-OXSRVCQCSA-N
• XLogP: -7.37
• TPSA: 312.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.42
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate (CID 141093008) is [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate is N[C@H]1[C@@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)O[C@](CO)(OC(=O)CI)[C@@H](O)[C@@H]1O.

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

The InChIKey is HCVPYMBOPCLUKZ-OXSRVCQCSA-N. The full InChI is InChI=1S/C20H36IN3O15/c21-1-7(28)38-20(4-27)16(32)13(31)10(24)19(39-20)37-15-6(3-26)35-18(9(23)12(15)30)36-14-5(2-25)34-17(33)8(22)11(14)29/h5-6,8-19,25-27,29-33H,1-4,22-24H2/t5-,6-,8-,9-,10-,11-,12-,13-,14?,15?,16+,17-,18+,19+,20+/m1/s1.

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

[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate has a molecular weight of 685.42 g/mol, XLogP of -7.37, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl] 2-iodoacetate is sourced from PubChem (CID 141093008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).