[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate

C30H26ClN5O6 — CID 135307416

About [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate

[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 135307416) has the molecular formula C30H26ClN5O6 and a molecular weight of 588.02 g/mol. Its IUPAC name is [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
• PubChem CID: 135307416
• Molecular Formula: C30H26ClN5O6
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.16
• IUPAC Name: [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
• SMILES: CONc1ncnc2c1ncn2[C@@H]1O[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H26ClN5O6/c1-40-35-27-22-28(33-15-32-27)36(16-34-22)29-24(38)23(37)26(41-29)25(19-11-13-21(31)14-12-19)42-30(39)20-9-7-18(8-10-20)17-5-3-2-4-6-17/h2-16,23-26,29,37-38H,1H3,(H,32,33,35)/t23-,24+,25?,26-,29+/m0/s1
• InChIKey: FNYZQOLCZUKFFQ-OTMSEFBESA-N
• XLogP: 4.34
• TPSA: 140.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.02
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?

The IUPAC name of [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (CID 135307416) is [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate.

What is the SMILES notation for [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?

The canonical SMILES for [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is CONc1ncnc2c1ncn2[C@@H]1O[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.

What is the InChIKey of [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?

The InChIKey is FNYZQOLCZUKFFQ-OTMSEFBESA-N. The full InChI is InChI=1S/C30H26ClN5O6/c1-40-35-27-22-28(33-15-32-27)36(16-34-22)29-24(38)23(37)26(41-29)25(19-11-13-21(31)14-12-19)42-30(39)20-9-7-18(8-10-20)17-5-3-2-4-6-17/h2-16,23-26,29,37-38H,1H3,(H,32,33,35)/t23-,24+,25?,26-,29+/m0/s1.

What are the key properties of [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?

[(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 588.02 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)purin-9-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).