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

C24H51N7O8 — CID 90708936

About 4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 90708936) has the molecular formula C24H51N7O8 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 90708936
• Molecular Formula: C24H51N7O8
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.38
• IUPAC Name: 4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: NCCCNCC1CCC(N)C(C2C(N)CC(NCC(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1
• InChI: InChI=1S/C24H51N7O8/c25-4-1-5-30-9-12-2-3-13(27)22(37-12)17-14(28)6-15(31-8-11(33)7-26)23(20(17)35)39-24-21(36)18(29)19(34)16(10-32)38-24/h11-24,30-36H,1-10,25-29H2
• InChIKey: BVKFESIKUJMLBU-UHFFFAOYSA-N
• XLogP: -6.06
• TPSA: 283.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	-6.06
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-[(3-aminopropylamino)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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol (CID 90708936) is 4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)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-[(3-aminopropylamino)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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is NCCCNCC1CCC(N)C(C2C(N)CC(NCC(O)CN)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1.

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

The InChIKey is BVKFESIKUJMLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N7O8/c25-4-1-5-30-9-12-2-3-13(27)22(37-12)17-14(28)6-15(31-8-11(33)7-26)23(20(17)35)39-24-21(36)18(29)19(34)16(10-32)38-24/h11-24,30-36H,1-10,25-29H2.

What are the key properties of 4-amino-2-[4-amino-3-[3-amino-6-[(3-aminopropylamino)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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 565.71 g/mol, XLogP of -6.06, 13 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-[(3-aminopropylamino)methyl]oxan-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 90708936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).