2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one

C21H23N5O5 — CID 136704403

About 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one (PubChem CID 136704403) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one
• PubChem CID: 136704403
• Molecular Formula: C21H23N5O5
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.17
• IUPAC Name: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one
• SMILES: COc1ccc(/C=C/C=C/c2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)cc1
• InChI: InChI=1S/C21H23N5O5/c1-30-13-8-6-12(7-9-13)4-2-3-5-16-23-18-19(24-21(22)25-20(18)29)26(16)17-10-14(28)15(11-27)31-17/h2-9,14-15,17,27-28H,10-11H2,1H3,(H3,22,24,25,29)/b4-2+,5-3+/t14-,15+,17+/m0/s1
• InChIKey: RYYWVRNRCLARBO-QRVFLQQTSA-N
• XLogP: 1.08
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one (CID 136704403) is 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one is COc1ccc(/C=C/C=C/c2nc3c(=O)[nH]c(N)nc3n2[C@H]2C[C@H](O)[C@@H](CO)O2)cc1.

What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one?

The InChIKey is RYYWVRNRCLARBO-QRVFLQQTSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-30-13-8-6-12(7-9-13)4-2-3-5-16-23-18-19(24-21(22)25-20(18)29)26(16)17-10-14(28)15(11-27)31-17/h2-9,14-15,17,27-28H,10-11H2,1H3,(H3,22,24,25,29)/b4-2+,5-3+/t14-,15+,17+/m0/s1.

What are the key properties of 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one?

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one has a molecular weight of 425.45 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-1H-purin-6-one is sourced from PubChem (CID 136704403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).