(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol

C20H42N4O6 — CID 72704508

About (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol (PubChem CID 72704508) has the molecular formula C20H42N4O6 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol
• PubChem CID: 72704508
• Molecular Formula: C20H42N4O6
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.31
• IUPAC Name: (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol
• SMILES: CCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O
• InChI: InChI=1S/C20H42N4O6/c1-3-5-7-27-17-11(22)9-12(23)18(16(17)26)30-20-14(24)19(28-8-6-4-2)15(25)13(10-21)29-20/h11-20,25-26H,3-10,21-24H2,1-2H3/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20-/m1/s1
• InChIKey: UUOFIFMKFQZEPS-OQYDGGSOSA-N
• XLogP: -1.47
• TPSA: 181.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol?

The IUPAC name of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol (CID 72704508) is (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol.

What is the SMILES notation for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol?

The canonical SMILES for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol is CCCCO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](OCCCC)[C@H](N)C[C@@H]2N)O[C@H](CN)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol?

The InChIKey is UUOFIFMKFQZEPS-OQYDGGSOSA-N. The full InChI is InChI=1S/C20H42N4O6/c1-3-5-7-27-17-11(22)9-12(23)18(16(17)26)30-20-14(24)19(28-8-6-4-2)15(25)13(10-21)29-20/h11-20,25-26H,3-10,21-24H2,1-2H3/t11-,12+,13-,14-,15-,16-,17+,18-,19-,20-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol?

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol has a molecular weight of 434.58 g/mol, XLogP of -1.47, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol is sourced from PubChem (CID 72704508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).