(4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate

C33H32N6O9S — CID 158528747

About (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate

(4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate (PubChem CID 158528747) has the molecular formula C33H32N6O9S and a molecular weight of 688.72 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate
• PubChem CID: 158528747
• Molecular Formula: C33H32N6O9S
• Molecular Weight: 688.72 g/mol
• Exact Mass: 688.20
• IUPAC Name: (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate
• SMILES: COc1ccc(CO[C@@H]2[C@H](C)[C@@H](CCS(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1
• InChI: InChI=1S/C33H32N6O9S/c1-21-27(16-17-49(43,44)48-26-14-10-24(11-15-26)39(41)42)47-33(29(21)46-18-22-8-12-25(45-2)13-9-22)38-20-36-28-30(34-19-35-31(28)38)37-32(40)23-6-4-3-5-7-23/h3-15,19-21,27,29,33H,16-18H2,1-2H3,(H,34,35,37,40)/t21-,27-,29-,33-/m1/s1
• InChIKey: APAIZHMTWBSMJL-MHKXMRMRSA-N
• XLogP: 4.91
• TPSA: 186.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.72
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate?

The IUPAC name of (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate (CID 158528747) is (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate.

What is the SMILES notation for (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate?

The canonical SMILES for (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate is COc1ccc(CO[C@@H]2[C@H](C)[C@@H](CCS(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.

What is the InChIKey of (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate?

The InChIKey is APAIZHMTWBSMJL-MHKXMRMRSA-N. The full InChI is InChI=1S/C33H32N6O9S/c1-21-27(16-17-49(43,44)48-26-14-10-24(11-15-26)39(41)42)47-33(29(21)46-18-22-8-12-25(45-2)13-9-22)38-20-36-28-30(34-19-35-31(28)38)37-32(40)23-6-4-3-5-7-23/h3-15,19-21,27,29,33H,16-18H2,1-2H3,(H,34,35,37,40)/t21-,27-,29-,33-/m1/s1.

What are the key properties of (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate?

(4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate has a molecular weight of 688.72 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 2-[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[(4-methoxyphenyl)methoxy]-3-methyloxolan-2-yl]ethanesulfonate is sourced from PubChem (CID 158528747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).