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

C20H41N5O8 — CID 3055299

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

6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 3055299) has the molecular formula C20H41N5O8 and a molecular weight of 479.58 g/mol. Its IUPAC name is 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 3055299
• Molecular Formula: C20H41N5O8
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.30
• IUPAC Name: 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OC(CO)C1(C)O
• InChI: InChI=1S/C20H41N5O8/c1-20(29)12(7-26)31-19(14(28)17(20)25-2)33-16-11(24)5-10(23)15(13(16)27)32-18-9(22)4-3-8(6-21)30-18/h8-19,25-29H,3-7,21-24H2,1-2H3
• InChIKey: FMXYGJMKSMWHKV-UHFFFAOYSA-N
• XLogP: -4.62
• TPSA: 233.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol (CID 3055299) is 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OC(CO)C1(C)O.

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

The InChIKey is FMXYGJMKSMWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O8/c1-20(29)12(7-26)31-19(14(28)17(20)25-2)33-16-11(24)5-10(23)15(13(16)27)32-18-9(22)4-3-8(6-21)30-18/h8-19,25-29H,3-7,21-24H2,1-2H3.

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

6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 479.58 g/mol, XLogP of -4.62, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-3-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 3055299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).