1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C9H17ClN2O6 — CID 54500302

About 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 54500302) has the molecular formula C9H17ClN2O6 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• PubChem CID: 54500302
• Molecular Formula: C9H17ClN2O6
• Molecular Weight: 284.70 g/mol
• Exact Mass: 284.08
• IUPAC Name: 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• SMILES: O=C(NCCCl)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C9H17ClN2O6/c10-1-2-11-9(17)12-8-7(16)6(15)5(14)4(3-13)18-8/h4-8,13-16H,1-3H2,(H2,11,12,17)/t4-,5-,6+,7+,8-/m1/s1
• InChIKey: YBYFQSAHUUYCLB-QQGCVABSSA-N
• XLogP: -2.68
• TPSA: 131.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	284.70
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 54500302) is 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

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

The canonical SMILES for 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=C(NCCCl)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is YBYFQSAHUUYCLB-QQGCVABSSA-N. The full InChI is InChI=1S/C9H17ClN2O6/c10-1-2-11-9(17)12-8-7(16)6(15)5(14)4(3-13)18-8/h4-8,13-16H,1-3H2,(H2,11,12,17)/t4-,5-,6+,7+,8-/m1/s1.

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

1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 284.70 g/mol, XLogP of -2.68, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 54500302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).