1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride

C21H30Cl2N4O4 — CID 146118897

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride (PubChem CID 146118897) has the molecular formula C21H30Cl2N4O4 and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
• PubChem CID: 146118897
• Molecular Formula: C21H30Cl2N4O4
• Molecular Weight: 473.40 g/mol
• Exact Mass: 472.16
• IUPAC Name: 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
• SMILES: CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccccc1.Cl.Cl
• InChI: InChI=1S/C21H28N4O4.2ClH/c1-25(12-10-15-7-5-6-11-22-15)19-17(29-18(14-26)20(19)27)13-23-21(28)24-16-8-3-2-4-9-16;;/h2-9,11,17-20,26-27H,10,12-14H2,1H3,(H2,23,24,28);2*1H/t17-,18+,19+,20-;;/m1../s1
• InChIKey: VMBVWBURIPEYOJ-LEJBVRNYSA-N
• XLogP: 1.71
• TPSA: 106.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.40
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride?

The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride (CID 146118897) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride.

What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride?

The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride is CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccccc1.Cl.Cl.

What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride?

The InChIKey is VMBVWBURIPEYOJ-LEJBVRNYSA-N. The full InChI is InChI=1S/C21H28N4O4.2ClH/c1-25(12-10-15-7-5-6-11-22-15)19-17(29-18(14-26)20(19)27)13-23-21(28)24-16-8-3-2-4-9-16;;/h2-9,11,17-20,26-27H,10,12-14H2,1H3,(H2,23,24,28);2*1H/t17-,18+,19+,20-;;/m1../s1.

What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride?

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride has a molecular weight of 473.40 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride is sourced from PubChem (CID 146118897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).