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

C18H33ClN2O11 — CID 54455660

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

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea (PubChem CID 54455660) has the molecular formula C18H33ClN2O11 and a molecular weight of 488.92 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea
• PubChem CID: 54455660
• Molecular Formula: C18H33ClN2O11
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.18
• IUPAC Name: 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea
• SMILES: CCCN(C(=O)NCCCl)C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H33ClN2O11/c1-2-5-21(18(29)20-4-3-19)16-13(27)12(26)15(9(7-23)30-16)32-17-14(28)11(25)10(24)8(6-22)31-17/h8-17,22-28H,2-7H2,1H3,(H,20,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16?,17-/m1/s1
• InChIKey: WXZXMAKEPOWDOP-KCHFKLPFSA-N
• XLogP: -3.73
• TPSA: 201.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea (CID 54455660) is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea.

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

The canonical SMILES for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea is CCCN(C(=O)NCCCl)C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.

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

The InChIKey is WXZXMAKEPOWDOP-KCHFKLPFSA-N. The full InChI is InChI=1S/C18H33ClN2O11/c1-2-5-21(18(29)20-4-3-19)16-13(27)12(26)15(9(7-23)30-16)32-17-14(28)11(25)10(24)8(6-22)31-17/h8-17,22-28H,2-7H2,1H3,(H,20,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16?,17-/m1/s1.

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

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea has a molecular weight of 488.92 g/mol, XLogP of -3.73, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-propylurea is sourced from PubChem (CID 54455660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).