2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine

C22H46N8O8 — CID 91379539

About 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine

2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine (PubChem CID 91379539) has the molecular formula C22H46N8O8 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine
• PubChem CID: 91379539
• Molecular Formula: C22H46N8O8
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.34
• IUPAC Name: 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine
• SMILES: NCC(O)CNC1CC(N)C(C2OC(CN)CCC2N=C(N)N)C(O)C1OC1OC(CO)C(O)C(N)C1O
• InChI: InChI=1S/C22H46N8O8/c23-4-8(32)6-29-12-3-10(25)14(19-11(30-22(27)28)2-1-9(5-24)36-19)17(34)20(12)38-21-18(35)15(26)16(33)13(7-31)37-21/h8-21,29,31-35H,1-7,23-26H2,(H4,27,28,30)
• InChIKey: KTPSUOCRERQVIW-UHFFFAOYSA-N
• XLogP: -6.73
• TPSA: 309.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine?

The IUPAC name of 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine (CID 91379539) is 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine.

What is the SMILES notation for 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine?

The canonical SMILES for 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine is NCC(O)CNC1CC(N)C(C2OC(CN)CCC2N=C(N)N)C(O)C1OC1OC(CO)C(O)C(N)C1O.

What is the InChIKey of 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine?

The InChIKey is KTPSUOCRERQVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N8O8/c23-4-8(32)6-29-12-3-10(25)14(19-11(30-22(27)28)2-1-9(5-24)36-19)17(34)20(12)38-21-18(35)15(26)16(33)13(7-31)37-21/h8-21,29,31-35H,1-7,23-26H2,(H4,27,28,30).

What are the key properties of 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine?

2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine has a molecular weight of 550.66 g/mol, XLogP of -6.73, 10 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-amino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]-6-(aminomethyl)oxan-3-yl]guanidine is sourced from PubChem (CID 91379539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).