(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol

C21H38N8O4 — CID 11554518

About (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol

(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol (PubChem CID 11554518) has the molecular formula C21H38N8O4 and a molecular weight of 466.59 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
• PubChem CID: 11554518
• Molecular Formula: C21H38N8O4
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.30
• IUPAC Name: (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
• SMILES: N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CCCCCn3cc(CCCO)nn3)nn2)[C@H](O)C1O
• InChI: InChI=1S/C21H38N8O4/c22-17-12-18(23)21(20(32)19(17)31)33-11-5-7-16-14-29(27-25-16)9-3-1-2-8-28-13-15(24-26-28)6-4-10-30/h13-14,17-21,30-32H,1-12,22-23H2/t17-,18+,19?,20-,21-/m1/s1
• InChIKey: LGNMJVOJBCKXMC-BFSSTPSDSA-N
• XLogP: -1.24
• TPSA: 183.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The IUPAC name of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol (CID 11554518) is (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The canonical SMILES for (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol is N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CCCCCn3cc(CCCO)nn3)nn2)[C@H](O)C1O.

What is the InChIKey of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

The InChIKey is LGNMJVOJBCKXMC-BFSSTPSDSA-N. The full InChI is InChI=1S/C21H38N8O4/c22-17-12-18(23)21(20(32)19(17)31)33-11-5-7-16-14-29(27-25-16)9-3-1-2-8-28-13-15(24-26-28)6-4-10-30/h13-14,17-21,30-32H,1-12,22-23H2/t17-,18+,19?,20-,21-/m1/s1.

What are the key properties of (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol?

(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol has a molecular weight of 466.59 g/mol, XLogP of -1.24, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[5-[4-(3-hydroxypropyl)triazol-1-yl]pentyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol is sourced from PubChem (CID 11554518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).