2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate

C37H38N8O14 — CID 139663579

About 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate

2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate (PubChem CID 139663579) has the molecular formula C37H38N8O14 and a molecular weight of 818.75 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
• PubChem CID: 139663579
• Molecular Formula: C37H38N8O14
• Molecular Weight: 818.75 g/mol
• Exact Mass: 818.25
• IUPAC Name: 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
• SMILES: CC(OCCc1ccc([N+](=O)[O-])cc1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(NC(=O)OCCc3ccc([N+](=O)[O-])cc3)nc21
• InChI: InChI=1S/C37H38N8O14/c1-22(55-17-14-23-2-8-26(9-3-23)43(49)50)58-32-31(47)29(20-46)59-35(32)42-21-38-30-33(42)39-36(40-34(30)56-18-15-24-4-10-27(11-5-24)44(51)52)41-37(48)57-19-16-25-6-12-28(13-7-25)45(53)54/h2-13,21-22,29,31-32,35,46-47H,14-20H2,1H3,(H,39,40,41,48)/t22?,29-,31-,32-,35-/m1/s1
• InChIKey: HUHUJBTWLOVKEP-BDTYTKGKSA-N
• XLogP: 4.20
• TPSA: 288.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.75
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?

The IUPAC name of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate (CID 139663579) is 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate.

What is the SMILES notation for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?

The canonical SMILES for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate is CC(OCCc1ccc([N+](=O)[O-])cc1)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(OCCc3ccc([N+](=O)[O-])cc3)nc(NC(=O)OCCc3ccc([N+](=O)[O-])cc3)nc21.

What is the InChIKey of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?

The InChIKey is HUHUJBTWLOVKEP-BDTYTKGKSA-N. The full InChI is InChI=1S/C37H38N8O14/c1-22(55-17-14-23-2-8-26(9-3-23)43(49)50)58-32-31(47)29(20-46)59-35(32)42-21-38-30-33(42)39-36(40-34(30)56-18-15-24-4-10-27(11-5-24)44(51)52)41-37(48)57-19-16-25-6-12-28(13-7-25)45(53)54/h2-13,21-22,29,31-32,35,46-47H,14-20H2,1H3,(H,39,40,41,48)/t22?,29-,31-,32-,35-/m1/s1.

What are the key properties of 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate?

2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate has a molecular weight of 818.75 g/mol, XLogP of 4.20, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate is sourced from PubChem (CID 139663579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).