2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C22H43N5O7 — CID 72822913

About 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 72822913) has the molecular formula C22H43N5O7 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 72822913
• Molecular Formula: C22H43N5O7
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.32
• IUPAC Name: 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CCNC1CC(N)C(OC2OC(C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
• InChI: InChI=1S/C22H43N5O7/c1-5-27-13-8-12(25)17(33-20-11(24)6-7-14(32-20)10(2)23)15(28)18(13)34-21-16(29)19(26-4)22(3,30)9-31-21/h7,10-13,15-21,26-30H,5-6,8-9,23-25H2,1-4H3
• InChIKey: QVRLHIRFLRXFIW-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 199.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The IUPAC name of 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 72822913) is 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

What is the SMILES notation for 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The canonical SMILES for 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CCNC1CC(N)C(OC2OC(C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.

What is the InChIKey of 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

The InChIKey is QVRLHIRFLRXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O7/c1-5-27-13-8-12(25)17(33-20-11(24)6-7-14(32-20)10(2)23)15(28)18(13)34-21-16(29)19(26-4)22(3,30)9-31-21/h7,10-13,15-21,26-30H,5-6,8-9,23-25H2,1-4H3.

What are the key properties of 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?

2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 489.61 g/mol, XLogP of -2.81, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[[3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 72822913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).