(E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide

C26H25N5O6 — CID 135508142

About (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide

(E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide (PubChem CID 135508142) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
• PubChem CID: 135508142
• Molecular Formula: C26H25N5O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
• SMILES: COc1ccc(/C=C(/C(=O)Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)c2ccccc2)cc1
• InChI: InChI=1S/C26H25N5O6/c1-36-17-9-7-15(8-10-17)11-18(16-5-3-2-4-6-16)24(34)29-26-28-23-22(25(35)30-26)27-14-31(23)21-12-19(33)20(13-32)37-21/h2-11,14,19-21,32-33H,12-13H2,1H3,(H2,28,29,30,34,35)/b18-11+/t19-,20+,21+/m0/s1
• InChIKey: KTCIBQACJSATRC-NNQJHPCXSA-N
• XLogP: 1.95
• TPSA: 151.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide?

The IUPAC name of (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide (CID 135508142) is (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide is COc1ccc(/C=C(/C(=O)Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)c2ccccc2)cc1.

What is the InChIKey of (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide?

The InChIKey is KTCIBQACJSATRC-NNQJHPCXSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-36-17-9-7-15(8-10-17)11-18(16-5-3-2-4-6-16)24(34)29-26-28-23-22(25(35)30-26)27-14-31(23)21-12-19(33)20(13-32)37-21/h2-11,14,19-21,32-33H,12-13H2,1H3,(H2,28,29,30,34,35)/b18-11+/t19-,20+,21+/m0/s1.

What are the key properties of (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide?

(E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide has a molecular weight of 503.52 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 135508142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).