5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol

C19H38N6O6 — CID 163047993

About 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol

5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol (PubChem CID 163047993) has the molecular formula C19H38N6O6 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol.

Molecular Properties

• Compound Name: 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol
• PubChem CID: 163047993
• Molecular Formula: C19H38N6O6
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.29
• IUPAC Name: 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol
• SMILES: CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2N)OCC1(C)O
• InChI: InChI=1S/C19H38N6O6/c1-19(27)7-28-18(13(26)16(19)25-2)31-15-11(23)5-10(22)14(12(15)24)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,25-27H,4-7,20-24H2,1-2H3
• InChIKey: UTHKVKLHMFIYMO-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 219.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol?

The IUPAC name of 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol (CID 163047993) is 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol.

What is the SMILES notation for 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol?

The canonical SMILES for 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol is CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2N)OCC1(C)O.

What is the InChIKey of 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol?

The InChIKey is UTHKVKLHMFIYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O6/c1-19(27)7-28-18(13(26)16(19)25-2)31-15-11(23)5-10(22)14(12(15)24)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,25-27H,4-7,20-24H2,1-2H3.

What are the key properties of 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol?

5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol has a molecular weight of 446.55 g/mol, XLogP of -3.89, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(methylamino)-2-[2,4,6-triamino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxyoxane-3,5-diol is sourced from PubChem (CID 163047993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).