(3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol

C18H34Cl3N3O13 — CID 58693655

About (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol

(3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol (PubChem CID 58693655) has the molecular formula C18H34Cl3N3O13 and a molecular weight of 606.84 g/mol. Its IUPAC name is (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol.

Molecular Properties

• Compound Name: (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol
• PubChem CID: 58693655
• Molecular Formula: C18H34Cl3N3O13
• Molecular Weight: 606.84 g/mol
• Exact Mass: 605.12
• IUPAC Name: (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol
• SMILES: OCC(NCl)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NCl)[C@H](O)C1NCl)C(O)CO
• InChI: InChI=1S/C18H34Cl3N3O13/c19-22-5(1-25)11(30)15(6(29)2-26)36-18-10(24-21)14(33)16(8(4-28)35-18)37-17-9(23-20)13(32)12(31)7(3-27)34-17/h5-18,22-33H,1-4H2/t5?,6?,7?,8?,9?,10?,11-,12+,13-,14-,15+,16+,17+,18+/m1/s1
• InChIKey: JIYGRVSBDSLSAK-ZSCFYKCOSA-N
• XLogP: -5.68
• TPSA: 255.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.84
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol?

The IUPAC name of (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol (CID 58693655) is (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol.

What is the SMILES notation for (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol?

The canonical SMILES for (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol is OCC(NCl)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NCl)[C@H](O)C1NCl)C(O)CO.

What is the InChIKey of (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol?

The InChIKey is JIYGRVSBDSLSAK-ZSCFYKCOSA-N. The full InChI is InChI=1S/C18H34Cl3N3O13/c19-22-5(1-25)11(30)15(6(29)2-26)36-18-10(24-21)14(33)16(8(4-28)35-18)37-17-9(23-20)13(32)12(31)7(3-27)34-17/h5-18,22-33H,1-4H2/t5?,6?,7?,8?,9?,10?,11-,12+,13-,14-,15+,16+,17+,18+/m1/s1.

What are the key properties of (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol?

(3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol has a molecular weight of 606.84 g/mol, XLogP of -5.68, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-5-(chloroamino)-3-[(2S,4R,5R)-3-(chloroamino)-5-[(2S,4R,5R)-3-(chloroamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,6-tetrol is sourced from PubChem (CID 58693655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).