6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid

C45H46N6O11 — CID 23257066

About 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid

6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid (PubChem CID 23257066) has the molecular formula C45H46N6O11 and a molecular weight of 846.89 g/mol. Its IUPAC name is 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid.

Molecular Properties

• Compound Name: 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
• PubChem CID: 23257066
• Molecular Formula: C45H46N6O11
• Molecular Weight: 846.89 g/mol
• Exact Mass: 846.32
• IUPAC Name: 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)OCCc5ccc([N+](=O)[O-])cc5)ncnc43)[C@H](O)[C@@H]2OCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H46N6O11/c1-58-35-22-18-33(19-23-35)45(31-11-5-2-6-12-31,32-13-7-3-8-14-32)61-27-36-40(59-25-10-4-9-15-37(52)53)39(54)43(62-36)50-29-48-38-41(46-28-47-42(38)50)49-44(55)60-26-24-30-16-20-34(21-17-30)51(56)57/h2-3,5-8,11-14,16-23,28-29,36,39-40,43,54H,4,9-10,15,24-27H2,1H3,(H,52,53)(H,46,47,49,55)/t36-,39-,40-,43-/m1/s1
• InChIKey: MIWVORUUTJIZIJ-DQZBACKDSA-N
• XLogP: 6.83
• TPSA: 219.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.89
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid?

The IUPAC name of 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid (CID 23257066) is 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid.

What is the SMILES notation for 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid?

The canonical SMILES for 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)OCCc5ccc([N+](=O)[O-])cc5)ncnc43)[C@H](O)[C@@H]2OCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid?

The InChIKey is MIWVORUUTJIZIJ-DQZBACKDSA-N. The full InChI is InChI=1S/C45H46N6O11/c1-58-35-22-18-33(19-23-35)45(31-11-5-2-6-12-31,32-13-7-3-8-14-32)61-27-36-40(59-25-10-4-9-15-37(52)53)39(54)43(62-36)50-29-48-38-41(46-28-47-42(38)50)49-44(55)60-26-24-30-16-20-34(21-17-30)51(56)57/h2-3,5-8,11-14,16-23,28-29,36,39-40,43,54H,4,9-10,15,24-27H2,1H3,(H,52,53)(H,46,47,49,55)/t36-,39-,40-,43-/m1/s1.

What are the key properties of 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid?

6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid has a molecular weight of 846.89 g/mol, XLogP of 6.83, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,3S,4R,5R)-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[2-(4-nitrophenyl)ethoxycarbonylamino]purin-9-yl]oxolan-3-yl]oxyhexanoic acid is sourced from PubChem (CID 23257066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).