[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C24H26N6O9 — CID 59818087

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 59818087) has the molecular formula C24H26N6O9 and a molecular weight of 542.51 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 59818087
• Molecular Formula: C24H26N6O9
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc([N+](=O)[O-])nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H26N6O9/c1-13(31)36-11-17-19(37-14(2)32)20(38-15(3)33)23(39-17)29-12-26-18-21(27-24(30(34)35)28-22(18)29)25-10-9-16-7-5-4-6-8-16/h4-8,12,17,19-20,23H,9-11H2,1-3H3,(H,25,27,28)/t17-,19-,20-,23-/m1/s1
• InChIKey: OHWUPLHKEQPPTI-ZDXOVATRSA-N
• XLogP: 1.71
• TPSA: 186.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 59818087) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc([N+](=O)[O-])nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is OHWUPLHKEQPPTI-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H26N6O9/c1-13(31)36-11-17-19(37-14(2)32)20(38-15(3)33)23(39-17)29-12-26-18-21(27-24(30(34)35)28-22(18)29)25-10-9-16-7-5-4-6-8-16/h4-8,12,17,19-20,23H,9-11H2,1-3H3,(H,25,27,28)/t17-,19-,20-,23-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 542.51 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 59818087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).