1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea

C13H18N2O5 — CID 23275447

IUPAC1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CC(O)C(CO)OC1O
InChIInChI=1S/C13H18N2O5/c16-7-11-10(17)6-9(12(18)20-11)15-13(19)14-8-4-2-1-3-5-8/h1-5,9-12,16-18H,6-7H2,(H2,14,15,19)
InChIKeyCJOTWNNCVYUWBK-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.36
Rot. Bonds3

About 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea

1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea (PubChem CID 23275447) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
PubChem CID23275447
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CC(O)C(CO)OC1O
InChIInChI=1S/C13H18N2O5/c16-7-11-10(17)6-9(12(18)20-11)15-13(19)14-8-4-2-1-3-5-8/h1-5,9-12,16-18H,6-7H2,(H2,14,15,19)
InChIKeyCJOTWNNCVYUWBK-UHFFFAOYSA-N
XLogP-0.36
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(phenylcarbamothioyl)amino]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 24776265
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317488
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338211
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338259
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 45360576
1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 46885405
(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-N-phenylpropanamide
CID 52943079
(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
1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75367106
1-[[(2R,3S,4R)-4-(cyclobutylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75410016

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The IUPAC name of 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea (CID 23275447) is 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CC(O)C(CO)OC1O.
What is the InChIKey of 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
The InChIKey is CJOTWNNCVYUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-7-11-10(17)6-9(12(18)20-11)15-13(19)14-8-4-2-1-3-5-8/h1-5,9-12,16-18H,6-7H2,(H2,14,15,19).
What are the key properties of 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea?
1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea has a molecular weight of 282.30 g/mol, XLogP of -0.36, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea is sourced from PubChem (CID 23275447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).