5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol

C26H50N4O13S — CID 162478629

About 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol

5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 162478629) has the molecular formula C26H50N4O13S and a molecular weight of 658.77 g/mol. Its IUPAC name is 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 162478629
• Molecular Formula: C26H50N4O13S
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.31
• IUPAC Name: 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: C=C(CCCS)NCCCOC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3N)C(O)C(O)C2N)C(O)C(O)C1N
• InChI: InChI=1S/C26H50N4O13S/c1-11(4-2-7-44)30-5-3-6-38-24-15(27)22(36)19(33)13(42-24)9-40-26-17(29)23(37)20(34)14(43-26)10-39-25-16(28)21(35)18(32)12(8-31)41-25/h12-26,30-37,44H,1-10,27-29H2
• InChIKey: IKEMYFLRFFQJHX-UHFFFAOYSA-N
• XLogP: -5.45
• TPSA: 287.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 162478629) is 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol is C=C(CCCS)NCCCOC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3N)C(O)C(O)C2N)C(O)C(O)C1N.

What is the InChIKey of 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is IKEMYFLRFFQJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O13S/c1-11(4-2-7-44)30-5-3-6-38-24-15(27)22(36)19(33)13(42-24)9-40-26-17(29)23(37)20(34)14(43-26)10-39-25-16(28)21(35)18(32)12(8-31)41-25/h12-26,30-37,44H,1-10,27-29H2.

What are the key properties of 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol?

5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 658.77 g/mol, XLogP of -5.45, 16 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[[5-amino-6-[[5-amino-3,4-dihydroxy-6-[3-(5-sulfanylpent-1-en-2-ylamino)propoxy]oxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 162478629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).