N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide

C22H26N6O6 — CID 91663448

About N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide

N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide (PubChem CID 91663448) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide
• PubChem CID: 91663448
• Molecular Formula: C22H26N6O6
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide
• SMILES: CC(C)c1cc(O)c(O)c(C(=O)NC/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)C2O)c1
• InChI: InChI=1S/C22H26N6O6/c1-10(2)11-6-12(16(30)13(29)7-11)21(33)24-5-3-4-14-17(31)18(32)22(34-14)28-9-27-15-19(23)25-8-26-20(15)28/h3-4,6-10,14,17-18,22,29-32H,5H2,1-2H3,(H,24,33)(H2,23,25,26)/b4-3+/t14-,17?,18-,22-/m1/s1
• InChIKey: JASYXLLZAVZQDT-AMGGRFMUSA-N
• XLogP: 0.55
• TPSA: 188.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide?

The IUPAC name of N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide (CID 91663448) is N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide.

What is the SMILES notation for N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide?

The canonical SMILES for N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide is CC(C)c1cc(O)c(O)c(C(=O)NC/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)C2O)c1.

What is the InChIKey of N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide?

The InChIKey is JASYXLLZAVZQDT-AMGGRFMUSA-N. The full InChI is InChI=1S/C22H26N6O6/c1-10(2)11-6-12(16(30)13(29)7-11)21(33)24-5-3-4-14-17(31)18(32)22(34-14)28-9-27-15-19(23)25-8-26-20(15)28/h3-4,6-10,14,17-18,22,29-32H,5H2,1-2H3,(H,24,33)(H2,23,25,26)/b4-3+/t14-,17?,18-,22-/m1/s1.

What are the key properties of N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide?

N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide has a molecular weight of 470.49 g/mol, XLogP of 0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-propan-2-ylbenzamide is sourced from PubChem (CID 91663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).