N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide

C19H22N8O5 — CID 155551482

About N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide

N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide (PubChem CID 155551482) has the molecular formula C19H22N8O5 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide
• PubChem CID: 155551482
• Molecular Formula: C19H22N8O5
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
• InChI: InChI=1S/C19H22N8O5/c1-9(29)23-11-4-2-10(3-5-11)6-22-26-19-24-16(20)13-17(25-19)27(8-21-13)18-15(31)14(30)12(7-28)32-18/h2-6,8,12,14-15,18,28,30-31H,7H2,1H3,(H,23,29)(H3,20,24,25,26)/b22-6+/t12-,14-,15-,18-/m1/s1
• InChIKey: IWPAWGWRGPANFS-UDAWVJFNSA-N
• XLogP: -0.58
• TPSA: 193.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide (CID 155551482) is N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1.

What is the InChIKey of N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide?

The InChIKey is IWPAWGWRGPANFS-UDAWVJFNSA-N. The full InChI is InChI=1S/C19H22N8O5/c1-9(29)23-11-4-2-10(3-5-11)6-22-26-19-24-16(20)13-17(25-19)27(8-21-13)18-15(31)14(30)12(7-28)32-18/h2-6,8,12,14-15,18,28,30-31H,7H2,1H3,(H,23,29)(H3,20,24,25,26)/b22-6+/t12-,14-,15-,18-/m1/s1.

What are the key properties of N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide?

N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 442.44 g/mol, XLogP of -0.58, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-[[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]hydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 155551482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).