2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C38H44N6O6 — CID 136857470

About 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136857470) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136857470
• Molecular Formula: C38H44N6O6
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.33
• IUPAC Name: 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• SMILES: CCN(CC)CCOc1ccc(/C(=C(/c2ccccc2)C(C)Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C38H44N6O6/c1-4-43(5-2)19-20-49-29-17-13-27(14-18-29)34(26-11-15-28(46)16-12-26)33(25-9-7-6-8-10-25)24(3)40-38-41-36-35(37(48)42-38)39-23-44(36)32-21-30(47)31(22-45)50-32/h6-18,23-24,30-32,45-47H,4-5,19-22H2,1-3H3,(H2,40,41,42,48)/b34-33+/t24?,30-,31+,32+/m0/s1
• InChIKey: NMSXEDBLBSNVGR-JJFLMMJOSA-N
• XLogP: 4.65
• TPSA: 157.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 136857470) is 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CCN(CC)CCOc1ccc(/C(=C(/c2ccccc2)C(C)Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)c2ccc(O)cc2)cc1.

What is the InChIKey of 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

The InChIKey is NMSXEDBLBSNVGR-JJFLMMJOSA-N. The full InChI is InChI=1S/C38H44N6O6/c1-4-43(5-2)19-20-49-29-17-13-27(14-18-29)34(26-11-15-28(46)16-12-26)33(25-9-7-6-8-10-25)24(3)40-38-41-36-35(37(48)42-38)39-23-44(36)32-21-30(47)31(22-45)50-32/h6-18,23-24,30-32,45-47H,4-5,19-22H2,1-3H3,(H2,40,41,42,48)/b34-33+/t24?,30-,31+,32+/m0/s1.

What are the key properties of 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?

2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 680.81 g/mol, XLogP of 4.65, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-[4-[2-(diethylamino)ethoxy]phenyl]-4-(4-hydroxyphenyl)-3-phenylbut-3-en-2-yl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136857470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).