(1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol

C18H31N3O17SSe — CID 141430594

About (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol

(1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol (PubChem CID 141430594) has the molecular formula C18H31N3O17SSe and a molecular weight of 672.48 g/mol. Its IUPAC name is (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol
• PubChem CID: 141430594
• Molecular Formula: C18H31N3O17SSe
• Molecular Weight: 672.48 g/mol
• Exact Mass: 673.05
• IUPAC Name: (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol
• SMILES: N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@H]2O[C@]3(CO)[Se][C@@]3(O)[C@]3(O)OS(=O)(=O)O[C@]23N)[C@@H]1O
• InChI: InChI=1S/C18H31N3O17SSe/c19-6-8(25)10(4(1-22)32-12(6)27)34-13-7(20)9(26)11(5(2-23)33-13)35-14-16(21)17(28,38-39(30,31)37-16)18(29)15(3-24,36-14)40-18/h4-14,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10?,11?,12-,13+,14+,15-,16-,17-,18-/m1/s1
• InChIKey: BFXQXZSDUSSWOL-NGJMIZBLSA-N
• XLogP: -9.35
• TPSA: 338.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.48
LogP ≤ 5	-9.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol?

The IUPAC name of (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol (CID 141430594) is (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol.

What is the SMILES notation for (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol?

The canonical SMILES for (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol is N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@H]2O[C@]3(CO)[Se][C@@]3(O)[C@]3(O)OS(=O)(=O)O[C@]23N)[C@@H]1O.

What is the InChIKey of (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol?

The InChIKey is BFXQXZSDUSSWOL-NGJMIZBLSA-N. The full InChI is InChI=1S/C18H31N3O17SSe/c19-6-8(25)10(4(1-22)32-12(6)27)34-13-7(20)9(26)11(5(2-23)33-13)35-14-16(21)17(28,38-39(30,31)37-16)18(29)15(3-24,36-14)40-18/h4-14,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10?,11?,12-,13+,14+,15-,16-,17-,18-/m1/s1.

What are the key properties of (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol?

(1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol has a molecular weight of 672.48 g/mol, XLogP of -9.35, 7 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,6S,7R)-7-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-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol is sourced from PubChem (CID 141430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).