2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol

C30H62N8O11 — CID 159081094

About 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol

2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol (PubChem CID 159081094) has the molecular formula C30H62N8O11 and a molecular weight of 710.87 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol
• PubChem CID: 159081094
• Molecular Formula: C30H62N8O11
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.45
• IUPAC Name: 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol
• SMILES: CC(=O)[C@@H](N)CCCN=C(N)N.CNC[C@@H]1O[C@H](O[C@H]2C(NC)C[C@@H](NC)[C@@H](OC3O[C@H](CO)C(O)[C@H](NC)C3O)[C@H]2O)C(O)[C@H](C)[C@@H]1O
• InChI: InChI=1S/C23H46N4O10.C7H16N4O/c1-9-15(29)12(7-24-2)34-22(16(9)30)36-20-10(25-3)6-11(26-4)21(19(20)33)37-23-18(32)14(27-5)17(31)13(8-28)35-23;1-5(12)6(8)3-2-4-11-7(9)10/h9-33H,6-8H2,1-5H3;6H,2-4,8H2,1H3,(H4,9,10,11)/t9-,10?,11-,12+,13-,14+,15+,16?,17?,18?,19+,20+,21-,22-,23?;6-/m10/s1
• InChIKey: KAWBFDFGDRAFMO-ZLCQVIAOSA-N
• XLogP: -6.02
• TPSA: 313.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol?

The IUPAC name of 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol (CID 159081094) is 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol.

What is the SMILES notation for 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol?

The canonical SMILES for 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol is CC(=O)[C@@H](N)CCCN=C(N)N.CNC[C@@H]1O[C@H](O[C@H]2C(NC)C[C@@H](NC)[C@@H](OC3O[C@H](CO)C(O)[C@H](NC)C3O)[C@H]2O)C(O)[C@H](C)[C@@H]1O.

What is the InChIKey of 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol?

The InChIKey is KAWBFDFGDRAFMO-ZLCQVIAOSA-N. The full InChI is InChI=1S/C23H46N4O10.C7H16N4O/c1-9-15(29)12(7-24-2)34-22(16(9)30)36-20-10(25-3)6-11(26-4)21(19(20)33)37-23-18(32)14(27-5)17(31)13(8-28)35-23;1-5(12)6(8)3-2-4-11-7(9)10/h9-33H,6-8H2,1-5H3;6H,2-4,8H2,1H3,(H4,9,10,11)/t9-,10?,11-,12+,13-,14+,15+,16?,17?,18?,19+,20+,21-,22-,23?;6-/m10/s1.

What are the key properties of 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol?

2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol has a molecular weight of 710.87 g/mol, XLogP of -6.02, 15 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-amino-5-oxohexyl]guanidine;(2R,4R,5S,6S)-2-[(1S,2S,3R,4R)-3-[(4S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4,6-bis(methylamino)cyclohexyl]oxy-4-methyl-6-(methylaminomethyl)oxane-3,5-diol is sourced from PubChem (CID 159081094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).