1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea

C25H36N8O4 — CID 67973951

About 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea

1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea (PubChem CID 67973951) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
• PubChem CID: 67973951
• Molecular Formula: C25H36N8O4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
• SMILES: CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)C(C)C)c1
• InChI: InChI=1S/C25H36N8O4/c1-4-16-7-5-8-17(11-16)31-25(36)27-9-6-10-32(15(2)3)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33/h5,7-8,11,13-15,18,20-21,24,34-35H,4,6,9-10,12H2,1-3H3,(H2,26,28,29)(H2,27,31,36)/t18-,20+,21-,24-/m1/s1
• InChIKey: CQOWJFKBLYCKMN-LOCCHRAXSA-N
• XLogP: 1.51
• TPSA: 163.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	1.51
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?

The IUPAC name of 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea (CID 67973951) is 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea.

What is the SMILES notation for 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?

The canonical SMILES for 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)C(C)C)c1.

What is the InChIKey of 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?

The InChIKey is CQOWJFKBLYCKMN-LOCCHRAXSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-4-16-7-5-8-17(11-16)31-25(36)27-9-6-10-32(15(2)3)12-18-20(34)21(35)24(37-18)33-14-30-19-22(26)28-13-29-23(19)33/h5,7-8,11,13-15,18,20-21,24,34-35H,4,6,9-10,12H2,1-3H3,(H2,26,28,29)(H2,27,31,36)/t18-,20+,21-,24-/m1/s1.

What are the key properties of 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea?

1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea has a molecular weight of 512.62 g/mol, XLogP of 1.51, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 67973951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).