1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea

C17H25N3O4 — CID 75536767

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C17H25N3O4/c21-16-14(19-13-6-8-23-9-7-13)11-24-15(16)10-18-17(22)20-12-4-2-1-3-5-12/h1-5,13-16,19,21H,6-11H2,(H2,18,20,22)/t14-,15-,16+/m1/s1
InChIKeyKIRBKHFEJXLHOS-OAGGEKHMSA-N
MW335.40 g/mol
LogP0.70
Rot. Bonds5

About 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 75536767) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea
PubChem CID75536767
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C17H25N3O4/c21-16-14(19-13-6-8-23-9-7-13)11-24-15(16)10-18-17(22)20-12-4-2-1-3-5-12/h1-5,13-16,19,21H,6-11H2,(H2,18,20,22)/t14-,15-,16+/m1/s1
InChIKeyKIRBKHFEJXLHOS-OAGGEKHMSA-N
XLogP0.70
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(1-piperidyl)phenyl]urea
CID 71460860
N-phenyl-N'-(tetrahydro-2-furanylmethyl)urea
CID 3138274
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-[4-(1-piperidyl)phenyl]urea
CID 71451871
1-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-phenyl-urea
CID 71457247
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-morpholin-4-yl-2-oxoethyl)oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 25390339
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28961407
1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
CID 28962327
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-propan-2-ylacetamide
CID 40777828
1-[(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 46885405
N-[(2S,3R,6S)-6-[2-[(4-fluorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 53382746
1-Ethyl-3-(3-morpholin-4-ylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 53566979
(1S,2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 56664897

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea (CID 75536767) is 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is KIRBKHFEJXLHOS-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H25N3O4/c21-16-14(19-13-6-8-23-9-7-13)11-24-15(16)10-18-17(22)20-12-4-2-1-3-5-12/h1-5,13-16,19,21H,6-11H2,(H2,18,20,22)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 335.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75536767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).