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

C13H18N2O6 — CID 90727408

IUPAC1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O6/c16-6-8-9(17)10(18)11(19)12(21-8)15-13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-19H,6H2,(H2,14,15,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyLKCDLOUQOJQBRX-RMPHRYRLSA-N
MW298.30 g/mol
LogP-1.39
Rot. Bonds3

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

1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 90727408) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID90727408
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18N2O6/c16-6-8-9(17)10(18)11(19)12(21-8)15-13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-19H,6H2,(H2,14,15,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyLKCDLOUQOJQBRX-RMPHRYRLSA-N
XLogP-1.39
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3S,4S,5S)-2-Hydroxymethyl-6-(4-phenylazo-phenylamino)-tetrahydro-pyran-3,4,5-triol
CID 16410464
N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine
CID 25227370
N-(4-(((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)amino)phenyl)acetamide
CID 75490941
(2R,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127038199
(2R,3R,4S,5S)-2-anilinooxane-3,4,5-triol
CID 127038547
(2S,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127042599
1-(4-fluorophenyl)-3-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]thiourea
CID 168286837
N-D-Glucosylarylamine
CID 439919
N-(D-Glucopyranosyl)aniline
CID 71150159
1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 46885405
(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 56664897
(1S,2S,3R,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 56683133

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 90727408) is 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=C(Nc1ccccc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is LKCDLOUQOJQBRX-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H18N2O6/c16-6-8-9(17)10(18)11(19)12(21-8)15-13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-19H,6H2,(H2,14,15,20)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 298.30 g/mol, XLogP of -1.39, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 90727408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).