4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

C23H48N6O9 — CID 91079602

About 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 91079602) has the molecular formula C23H48N6O9 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 91079602
• Molecular Formula: C23H48N6O9
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.35
• IUPAC Name: 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NCC(O)CNC1CC(N)C(C2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C23H48N6O9/c24-6-10(32)7-29-14-5-13(26)16(21-12(25)2-1-11(36-21)8-28-3-4-30)19(34)22(14)38-23-20(35)17(27)18(33)15(9-31)37-23/h10-23,28-35H,1-9,24-27H2
• InChIKey: USIKKMUSTYWNLK-UHFFFAOYSA-N
• XLogP: -6.42
• TPSA: 277.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	-6.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 91079602) is 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCC(O)CNC1CC(N)C(C2OC(CNCCO)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

What is the InChIKey of 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is USIKKMUSTYWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N6O9/c24-6-10(32)7-29-14-5-13(26)16(21-12(25)2-1-11(36-21)8-28-3-4-30)19(34)22(14)38-23-20(35)17(27)18(33)15(9-31)37-23/h10-23,28-35H,1-9,24-27H2.

What are the key properties of 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol?

4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 552.67 g/mol, XLogP of -6.42, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[4-amino-3-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 91079602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).