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

C21H43N5O7 — CID 72671465

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

2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 72671465) has the molecular formula C21H43N5O7 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-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-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 72671465
• Molecular Formula: C21H43N5O7
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.32
• IUPAC Name: 2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CCNC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
• InChI: InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3
• InChIKey: NZGMVSJQULXLHF-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 199.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	-3.33
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-(aminomethyl)oxan-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-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 72671465) is 2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-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-(aminomethyl)oxan-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-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CCNC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.

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

The InChIKey is NZGMVSJQULXLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h10-20,25-29H,4-9,22-24H2,1-3H3.

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

2-[4-amino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 477.60 g/mol, XLogP of -3.33, 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-(aminomethyl)oxan-2-yl]oxy-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 72671465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).