3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

C24H50N8O10 — CID 90824826

About 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea

3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (PubChem CID 90824826) has the molecular formula C24H50N8O10 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
• PubChem CID: 90824826
• Molecular Formula: C24H50N8O10
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.36
• IUPAC Name: 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea
• SMILES: NCCCNC1CC(O)C(CN)OC1C1C(N)CC(NC(=O)N(O)CCN)C(OC2OC(CO)C(O)C(N)C2O)C1O
• InChI: InChI=1S/C24H50N8O10/c25-2-1-4-30-11-7-13(34)14(8-27)40-21(11)16-10(28)6-12(31-24(38)32(39)5-3-26)22(19(16)36)42-23-20(37)17(29)18(35)15(9-33)41-23/h10-23,30,33-37,39H,1-9,25-29H2,(H,31,38)
• InChIKey: IRKQSPDJQJQKBF-UHFFFAOYSA-N
• XLogP: -6.64
• TPSA: 323.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The IUPAC name of 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea (CID 90824826) is 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea.

What is the SMILES notation for 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The canonical SMILES for 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is NCCCNC1CC(O)C(CN)OC1C1C(N)CC(NC(=O)N(O)CCN)C(OC2OC(CO)C(O)C(N)C2O)C1O.

What is the InChIKey of 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

The InChIKey is IRKQSPDJQJQKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N8O10/c25-2-1-4-30-11-7-13(34)14(8-27)40-21(11)16-10(28)6-12(31-24(38)32(39)5-3-26)22(19(16)36)42-23-20(37)17(29)18(35)15(9-33)41-23/h10-23,30,33-37,39H,1-9,25-29H2,(H,31,38).

What are the key properties of 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea?

3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea has a molecular weight of 610.71 g/mol, XLogP of -6.64, 12 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3-(3-aminopropylamino)-5-hydroxyoxan-2-yl]-3-hydroxycyclohexyl]-1-(2-aminoethyl)-1-hydroxyurea is sourced from PubChem (CID 90824826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).