(3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

C17H31NO10 — CID 176975897

About (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol

(3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (PubChem CID 176975897) has the molecular formula C17H31NO10 and a molecular weight of 409.43 g/mol. Its IUPAC name is (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

Molecular Properties

• Compound Name: (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• PubChem CID: 176975897
• Molecular Formula: C17H31NO10
• Molecular Weight: 409.43 g/mol
• Exact Mass: 409.19
• IUPAC Name: (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol
• SMILES: OCC1O[C@@H](O[C@H](C(O)CO)C(O)C(O)/C=N/C2CCCC2)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C17H31NO10/c19-6-10(22)16(12(23)9(21)5-18-8-3-1-2-4-8)28-17-15(26)14(25)13(24)11(7-20)27-17/h5,8-17,19-26H,1-4,6-7H2/b18-5+/t9?,10?,11?,12?,13-,14?,15?,16+,17-/m0/s1
• InChIKey: ZYSADPVIEVMTEE-ILRNPQAVSA-N
• XLogP: -3.74
• TPSA: 192.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	409.43
LogP ≤ 5	-3.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The IUPAC name of (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol (CID 176975897) is (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol.

What is the SMILES notation for (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The canonical SMILES for (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is OCC1O[C@@H](O[C@H](C(O)CO)C(O)C(O)/C=N/C2CCCC2)C(O)C(O)[C@H]1O.

What is the InChIKey of (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

The InChIKey is ZYSADPVIEVMTEE-ILRNPQAVSA-N. The full InChI is InChI=1S/C17H31NO10/c19-6-10(22)16(12(23)9(21)5-18-8-3-1-2-4-8)28-17-15(26)14(25)13(24)11(7-20)27-17/h5,8-17,19-26H,1-4,6-7H2/b18-5+/t9?,10?,11?,12?,13-,14?,15?,16+,17-/m0/s1.

What are the key properties of (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol?

(3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol has a molecular weight of 409.43 g/mol, XLogP of -3.74, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-cyclopentylimino-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,4,5-tetrol is sourced from PubChem (CID 176975897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).