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

C19H38IN5O6 — CID 163054840

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

2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 163054840) has the molecular formula C19H38IN5O6 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• PubChem CID: 163054840
• Molecular Formula: C19H38IN5O6
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
• SMILES: CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2I)OCC1(C)O
• InChI: InChI=1S/C19H38IN5O6/c1-19(27)7-28-18(13(26)16(19)25-2)31-15-11(24)5-10(23)14(12(15)20)30-17-9(22)4-3-8(6-21)29-17/h8-18,25-27H,3-7,21-24H2,1-2H3
• InChIKey: FJSZQDFMATXNKX-UHFFFAOYSA-N
• XLogP: -2.53
• TPSA: 193.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 163054840) is 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

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

The canonical SMILES for 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2I)OCC1(C)O.

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

The InChIKey is FJSZQDFMATXNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38IN5O6/c1-19(27)7-28-18(13(26)16(19)25-2)31-15-11(24)5-10(23)14(12(15)20)30-17-9(22)4-3-8(6-21)29-17/h8-18,25-27H,3-7,21-24H2,1-2H3.

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

2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 559.45 g/mol, XLogP of -2.53, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-diamino-3-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-iodocyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 163054840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).