6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C20H36N2O12 — CID 21021650

About 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 21021650) has the molecular formula C20H36N2O12 and a molecular weight of 496.51 g/mol. Its IUPAC name is 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 21021650
• Molecular Formula: C20H36N2O12
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.23
• IUPAC Name: 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: NC1C(OC2C(CO)CC(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C20H36N2O12/c21-11-16(30)15(29)10(5-25)33-20(11)34-19-7(4-24)2-9(14(28)18(19)32)22-8-1-6(3-23)12(26)17(31)13(8)27/h1,7-20,22-32H,2-5,21H2
• InChIKey: ASCQBJGOXMMBRK-UHFFFAOYSA-N
• XLogP: -6.79
• TPSA: 258.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 21021650) is 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is NC1C(OC2C(CO)CC(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The InChIKey is ASCQBJGOXMMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O12/c21-11-16(30)15(29)10(5-25)33-20(11)34-19-7(4-24)2-9(14(28)18(19)32)22-8-1-6(3-23)12(26)17(31)13(8)27/h1,7-20,22-32H,2-5,21H2.

What are the key properties of 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 496.51 g/mol, XLogP of -6.79, 7 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 21021650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).