(3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol

C16H28N14O5 — CID 90478132

About (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol

(3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol (PubChem CID 90478132) has the molecular formula C16H28N14O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol
• PubChem CID: 90478132
• Molecular Formula: C16H28N14O5
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.24
• IUPAC Name: (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol
• SMILES: [N-]=[N+]=NCC1O[C@@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C(O)[C@H]2NCCCCN)C(N=[N+]=[N-])[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H28N14O5/c17-3-1-2-4-22-10-12(31)7(24-28-19)5-8(25-29-20)15(10)35-16-11(26-30-21)14(33)13(32)9(34-16)6-23-27-18/h7-16,22,31-33H,1-6,17H2/t7-,8?,9?,10-,11?,12?,13-,14+,15-,16+/m1/s1
• InChIKey: LOUNHLKOVGZSPC-PFJJKFTPSA-N
• XLogP: 0.63
• TPSA: 312.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol?

The IUPAC name of (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol (CID 90478132) is (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol.

What is the SMILES notation for (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol?

The canonical SMILES for (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol is [N-]=[N+]=NCC1O[C@@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])C(O)[C@H]2NCCCCN)C(N=[N+]=[N-])[C@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol?

The InChIKey is LOUNHLKOVGZSPC-PFJJKFTPSA-N. The full InChI is InChI=1S/C16H28N14O5/c17-3-1-2-4-22-10-12(31)7(24-28-19)5-8(25-29-20)15(10)35-16-11(26-30-21)14(33)13(32)9(34-16)6-23-27-18/h7-16,22,31-33H,1-6,17H2/t7-,8?,9?,10-,11?,12?,13-,14+,15-,16+/m1/s1.

What are the key properties of (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol?

(3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol has a molecular weight of 496.49 g/mol, XLogP of 0.63, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(1S,2R,4R)-2-(4-aminobutylamino)-4,6-diazido-3-hydroxycyclohexyl]oxy-5-azido-2-(azidomethyl)oxane-3,4-diol is sourced from PubChem (CID 90478132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).