[(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate

C21H19FN6O9 — CID 22869891

About [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate

[(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate (PubChem CID 22869891) has the molecular formula C21H19FN6O9 and a molecular weight of 518.41 g/mol. Its IUPAC name is [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate
• PubChem CID: 22869891
• Molecular Formula: C21H19FN6O9
• Molecular Weight: 518.41 g/mol
• Exact Mass: 518.12
• IUPAC Name: [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate
• SMILES: CC(=O)OC[C@H]1OC(Nc2nc(F)nc3nc[nH]c23)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H19FN6O9/c1-9(29)34-7-13-15(35-10(2)30)16(37-20(31)11-3-5-12(6-4-11)28(32)33)19(36-13)25-18-14-17(24-8-23-14)26-21(22)27-18/h3-6,8,13,15-16,19H,7H2,1-2H3,(H2,23,24,25,26,27)/t13-,15-,16+,19?/m1/s1
• InChIKey: UPCCMRXSTHNOBR-QJCNXMQDSA-N
• XLogP: 1.26
• TPSA: 197.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate?

The IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate (CID 22869891) is [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate.

What is the SMILES notation for [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate?

The canonical SMILES for [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate is CC(=O)OC[C@H]1OC(Nc2nc(F)nc3nc[nH]c23)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(C)=O.

What is the InChIKey of [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate?

The InChIKey is UPCCMRXSTHNOBR-QJCNXMQDSA-N. The full InChI is InChI=1S/C21H19FN6O9/c1-9(29)34-7-13-15(35-10(2)30)16(37-20(31)11-3-5-12(6-4-11)28(32)33)19(36-13)25-18-14-17(24-8-23-14)26-21(22)27-18/h3-6,8,13,15-16,19H,7H2,1-2H3,(H2,23,24,25,26,27)/t13-,15-,16+,19?/m1/s1.

What are the key properties of [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate?

[(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate has a molecular weight of 518.41 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-2-[(2-fluoro-7H-purin-6-yl)amino]oxolan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 22869891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).