1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C22H26ClF3N8O4 — CID 67973393

About 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 67973393) has the molecular formula C22H26ClF3N8O4 and a molecular weight of 558.95 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67973393
• Molecular Formula: C22H26ClF3N8O4
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.17
• IUPAC Name: 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
• SMILES: CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@@H]1O
• InChI: InChI=1S/C22H26ClF3N8O4/c1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)/t14-,16-,17?,20-/m1/s1
• InChIKey: UVFNUIIMJIRTEI-DVBOPGMCSA-N
• XLogP: 1.84
• TPSA: 163.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 67973393) is 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CN(CCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@@H]1O.

What is the InChIKey of 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is UVFNUIIMJIRTEI-DVBOPGMCSA-N. The full InChI is InChI=1S/C22H26ClF3N8O4/c1-33(6-2-5-28-21(37)32-11-3-4-13(23)12(7-11)22(24,25)26)8-14-16(35)17(36)20(38-14)34-10-31-15-18(27)29-9-30-19(15)34/h3-4,7,9-10,14,16-17,20,35-36H,2,5-6,8H2,1H3,(H2,27,29,30)(H2,28,32,37)/t14-,16-,17?,20-/m1/s1.

What are the key properties of 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?

1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 558.95 g/mol, XLogP of 1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67973393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).