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

C9H17ClN2O6 — CID 70600770

IUPAC1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(NCCCl)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17ClN2O6/c10-1-2-11-8(16)12-9(17)4-18-5(3-13)6(14)7(9)15/h5-7,13-15,17H,1-4H2,(H2,11,12,16)/t5-,6-,7+,9-/m1/s1
InChIKeyFCURCQMGEXWXQI-JAGXHNFQSA-N
MW284.70 g/mol
LogP-2.67
Rot. Bonds4

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

1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (PubChem CID 70600770) has the molecular formula C9H17ClN2O6 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
PubChem CID70600770
Molecular FormulaC9H17ClN2O6
Molecular Weight284.70 g/mol
Exact Mass284.08
IUPAC Name1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
SMILESO=C(NCCCl)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17ClN2O6/c10-1-2-11-8(16)12-9(17)4-18-5(3-13)6(14)7(9)15/h5-7,13-15,17H,1-4H2,(H2,11,12,16)/t5-,6-,7+,9-/m1/s1
InChIKeyFCURCQMGEXWXQI-JAGXHNFQSA-N
XLogP-2.67
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.70
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea (CID 70600770) is 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is O=C(NCCCl)N[C@@]1(O)CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
The InChIKey is FCURCQMGEXWXQI-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H17ClN2O6/c10-1-2-11-8(16)12-9(17)4-18-5(3-13)6(14)7(9)15/h5-7,13-15,17H,1-4H2,(H2,11,12,16)/t5-,6-,7+,9-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea?
1-(2-chloroethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea has a molecular weight of 284.70 g/mol, XLogP of -2.67, 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-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea is sourced from PubChem (CID 70600770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).