3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea

C14H27ClN2O6 — CID 70553681

IUPAC3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](N(CC(C)C)C(=O)NCCCl)[C@H]1O
InChIInChI=1S/C14H27ClN2O6/c1-8(2)6-17(14(21)16-5-4-15)10-11(19)9(7-18)23-13(22-3)12(10)20/h8-13,18-20H,4-7H2,1-3H3,(H,16,21)/t9-,10-,11-,12-,13+/m1/s1
InChIKeyDPTKBBSRMUSAAK-VEGXAWMVSA-N
MW354.83 g/mol
LogP-0.65
Rot. Bonds7

About 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea

3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea (PubChem CID 70553681) has the molecular formula C14H27ClN2O6 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea
PubChem CID70553681
Molecular FormulaC14H27ClN2O6
Molecular Weight354.83 g/mol
Exact Mass354.16
IUPAC Name3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](N(CC(C)C)C(=O)NCCCl)[C@H]1O
InChIInChI=1S/C14H27ClN2O6/c1-8(2)6-17(14(21)16-5-4-15)10-11(19)9(7-18)23-13(22-3)12(10)20/h8-13,18-20H,4-7H2,1-3H3,(H,16,21)/t9-,10-,11-,12-,13+/m1/s1
InChIKeyDPTKBBSRMUSAAK-VEGXAWMVSA-N
XLogP-0.65
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitroso-3-prop-2-enylurea
CID 88754550
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
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
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-pentylurea
CID 54543219
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea (CID 70553681) is 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea is CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](N(CC(C)C)C(=O)NCCCl)[C@H]1O.
What is the InChIKey of 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea?
The InChIKey is DPTKBBSRMUSAAK-VEGXAWMVSA-N. The full InChI is InChI=1S/C14H27ClN2O6/c1-8(2)6-17(14(21)16-5-4-15)10-11(19)9(7-18)23-13(22-3)12(10)20/h8-13,18-20H,4-7H2,1-3H3,(H,16,21)/t9-,10-,11-,12-,13+/m1/s1.
What are the key properties of 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea?
3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea has a molecular weight of 354.83 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 70553681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).